메뉴 건너뛰기




Volumn , Issue , 2016, Pages 181-199

Molecular Electrostatic Potentials: Some Observations

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84881106353     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1201/b14048-17     Document Type: Chapter
Times cited : (5)

References (118)
  • 1
    • 0004364250 scopus 로고    scopus 로고
    • Electronegativity
    • edited by P. v. R. Schleyer, New York: Wiley
    • Allen, L. C. 1998. Electronegativity. In Encyclopedia of Computational Chemistry, vol. 2, edited by P. v. R. Schleyer, 835-852. New York: Wiley.
    • (1998) Encyclopedia of Computational Chemistry , vol.2 , pp. 835-852
    • Allen, L.C.1
  • 2
    • 0009674042 scopus 로고    scopus 로고
    • The concept of electronegativity of atoms in molecules
    • chap. 7, edited by Z. B. Maksic and W. J. Orville-Thomas, Amsterdam, The Netherlands: Elsevier
    • Hinze, J. 1999. The concept of electronegativity of atoms in molecules. In Pauling’s Legacy: Modern Modelling of the Chemical Bond, chap. 7, edited by Z. B. Maksic and W. J. Orville-Thomas, 189-212. Amsterdam, The Netherlands: Elsevier.
    • (1999) Pauling’s Legacy: Modern Modelling of the Chemical Bond , pp. 189-212
    • Hinze, J.1
  • 3
    • 0007328673 scopus 로고
    • The nature of the chemical bond: IV. The energy of single bonds and the relative electronegativity of atoms
    • Pauling, L. 1932. The nature of the chemical bond: IV. The energy of single bonds and the relative electronegativity of atoms. J. Am. Chem. Soc. 54:3570-3582.
    • (1932) J. Am. Chem. Soc. , vol.54 , pp. 3570-3582
    • Pauling, L.1
  • 4
    • 0002464597 scopus 로고
    • The additivity of the energies of normal covalent bonds
    • Pauling, L.; Yost, D. M. 1932. The additivity of the energies of normal covalent bonds. Proc. Natl. Acad. Sci. U. S. A. 18:414-416.
    • (1932) Proc. Natl. Acad. Sci. U. S. A. , vol.18 , pp. 414-416
    • Pauling, L.1    Yost, D.M.2
  • 6
    • 36749117171 scopus 로고
    • Electronegativity: The density functional viewpoint
    • Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. 1978. Electronegativity: the density functional viewpoint. J. Chem. Phys. 68:3801-3807.
    • (1978) J. Chem. Phys. , vol.68 , pp. 3801-3807
    • Parr, R.G.1    Donnelly, R.A.2    Levy, M.3    Palke, W.E.4
  • 9
    • 84989031970 scopus 로고
    • Electronegativity scales
    • Pearson, R. G. 1990. Electronegativity scales. Acc. Chem. Res. 23:1-2.
    • (1990) Acc. Chem. Res. , vol.23 , pp. 1-2
    • Pearson, R.G.1
  • 10
    • 0001114533 scopus 로고
    • Electronegativity scales
    • Allen, L. C. 1990. Electronegativity scales. Acc. Chem. Res. 23:175-176.
    • (1990) Acc. Chem. Res. , vol.23 , pp. 175-176
    • Allen, L.C.1
  • 11
    • 84987111866 scopus 로고
    • Chemistry and electronegativity
    • Allen, L. C. 1990. Chemistry and electronegativity. Int. J. Quantum Chem. 49:253-277.
    • (1990) Int. J. Quantum Chem. , vol.49 , pp. 253-277
    • Allen, L.C.1
  • 12
    • 79951469750 scopus 로고    scopus 로고
    • Average local ionization energies as a route to intrinsic atomic electronegativities
    • Politzer, P.; Shields, Z. P.-I.; Bulat, F. A.; Murray, J. S. 2011. Average local ionization energies as a route to intrinsic atomic electronegativities. J. Chem. Theory Comput. 7:377-284.
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 284-377
    • Politzer, P.1    Shields, Z.P.-I.2    Bulat, F.A.3    Murray, J.S.4
  • 13
    • 0024845170 scopus 로고
    • Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms
    • Allen, L. C. 1989. Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms. J. Am. Chem. Soc. 111:9003-9014.
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 9003-9014
    • Allen, L.C.1
  • 14
    • 0000026531 scopus 로고
    • Electronegativity and bond type: 2. Evaluation of electronegativity scales
    • Sproul, G. D. 1994. Electronegativity and bond type: 2. Evaluation of electronegativity scales. J. Phys. Chem. 98:6699-6703.
    • (1994) J. Phys. Chem. , vol.98 , pp. 6699-6703
    • Sproul, G.D.1
  • 15
    • 33748230027 scopus 로고    scopus 로고
    • Electronegativity and molecular properties
    • Bergman, D.; Hinze, J. 1996. Electronegativity and molecular properties. Angew. Chem. Int. Ed. Eng. 35:150-163.
    • (1996) Angew. Chem. Int. Ed. Eng. , vol.35 , pp. 150-163
    • Bergman, D.1    Hinze, J.2
  • 16
    • 0035817211 scopus 로고    scopus 로고
    • Electronegativities, electrostatic potentials and covalent radii
    • Politzer, P.; Grice, M. E.; Murray, J. S. 2001. Electronegativities, electrostatic potentials and covalent radii. J. Mol. Struct. THEOCHEM 549:69-76.
    • (2001) J. Mol. Struct. THEOCHEM , vol.549 , pp. 69-76
    • Politzer, P.1    Grice, M.E.2    Murray, J.S.3
  • 17
    • 0001002075 scopus 로고
    • Properties of atoms in molecules: I. A proposed definition of the charge on an atom in a molecule
    • Politzer, P.; Harris, R. R. 1970. Properties of atoms in molecules: I. A proposed definition of the charge on an atom in a molecule. J. Am. Chem. Soc. 92:6451-6454.
    • (1970) J. Am. Chem. Soc. , vol.92 , pp. 6451-6454
    • Politzer, P.1    Harris, R.R.2
  • 18
    • 0000414882 scopus 로고
    • Principal components of ionicity
    • Meister, J.; Schwarz, W. H. E. 1994. Principal components of ionicity. J. Phys. Chem. 98:8245-8252.
    • (1994) J. Phys. Chem. , vol.98 , pp. 8245-8252
    • Meister, J.1    Schwarz, W.H.E.2
  • 19
    • 34250727254 scopus 로고
    • Comparison of atomic charges derived via different procedures
    • Wiberg, K. B.; Rablen, P. R. 1993. Comparison of atomic charges derived via different procedures. J. Comput. Chem. 14:1504-1518.
    • (1993) J. Comput. Chem. , vol.14 , pp. 1504-1518
    • Wiberg, K.B.1    Rablen, P.R.2
  • 20
    • 36849107975 scopus 로고
    • Molecular SCF calculations for the ground state of some three-membered ring molecules: (CH2)3, (CH2)2NH, ()CHNH222+, (CH2)2O, (CH2)2S, (CH2)2CH2, and N2CH2
    • Bonnaccorsi, R.; Scrocco, E.; Tomasi, J. 1970. Molecular SCF calculations for the ground state of some three-membered ring molecules: (CH2)3, (CH2)2NH, ()CHNH222+, (CH2)2O, (CH2)2S, (CH2)2CH2, and N2CH2. J. Chem. Phys. 52:5270.
    • (1970) J. Chem. Phys. , vol.52 , pp. 5270
    • Bonnaccorsi, R.1    Scrocco, E.2    Tomasi, J.3
  • 21
    • 0002242049 scopus 로고
    • The electrostatic molecular potential as a tool for the interpretation of molecular properties
    • Scrocco, E.; Tomasi, J. 1973. The electrostatic molecular potential as a tool for the interpretation of molecular properties. Top. Curr. Chem. 42:95-170.
    • (1973) Top. Curr. Chem. , vol.42 , pp. 95-170
    • Scrocco, E.1    Tomasi, J.2
  • 22
    • 77956762704 scopus 로고
    • Electronic molecular structure, reactivity and intermolecular forces: An heuristic interpretation by means of electrostatic molecular potentials
    • Scrocco, E.; Tomasi, J. 1978. Electronic molecular structure, reactivity and intermolecular forces: an heuristic interpretation by means of electrostatic molecular potentials. Adv. Quantum Chem. 11:115-193.
    • (1978) Adv. Quantum Chem. , vol.11 , pp. 115-193
    • Scrocco, E.1    Tomasi, J.2
  • 23
    • 0000240114 scopus 로고
    • On the mapping of electrostatic properties from Bragg diffraction data
    • Stewart, R. F. 1979. On the mapping of electrostatic properties from Bragg diffraction data. Chem. Phys. Lett. 65:335-342.
    • (1979) Chem. Phys. Lett. , vol.65 , pp. 335-342
    • Stewart, R.F.1
  • 25
    • 0006700226 scopus 로고
    • Models for chemical reactivity
    • edited by B. M. Deb, New York: Van Nostrand Reinhold
    • Politzer, P.; Daiker, K. C. 1981. Models for chemical reactivity. In The Force Concept in Chemistry, edited by B. M. Deb, 294-387. New York: Van Nostrand Reinhold.
    • (1981) The Force Concept in Chemistry , pp. 294-387
    • Politzer, P.1    Daiker, K.C.2
  • 26
    • 77955871917 scopus 로고    scopus 로고
    • The electrostatic potential as a guide to molecular interactive behavior
    • edited by P. K. Chattaraj, Boca Raton, FL: CRC Press
    • Politzer, P.; Murray, J. S. 2009. The electrostatic potential as a guide to molecular interactive behavior. In Chemical Reactivity Theory: A Density Functional View, edited by P. K. Chattaraj, 243-254. Boca Raton, FL: CRC Press.
    • (2009) Chemical Reactivity Theory: A Density Functional View , pp. 243-254
    • Politzer, P.1    Murray, J.S.2
  • 28
    • 36549096497 scopus 로고
    • Characteristic features of the electrostatic potentials of singly-negative monoatomic ions
    • Sen, K. D.; Politzer, P. 1989. Characteristic features of the electrostatic potentials of singly-negative monoatomic ions. J. Chem. Phys. 90:4370-4372.
    • (1989) J. Chem. Phys. , vol.90 , pp. 4370-4372
    • Sen, K.D.1    Politzer, P.2
  • 29
    • 36549094680 scopus 로고
    • Approximate radii for singly-negative ions of 3d, 4d and 5d metal atoms
    • Sen, K. D.; Politzer, P. 1989. Approximate radii for singly-negative ions of 3d, 4d and 5d metal atoms. J. Chem. Phys. 91:5123-5124.
    • (1989) J. Chem. Phys. , vol.91 , pp. 5123-5124
    • Sen, K.D.1    Politzer, P.2
  • 30
    • 0001528481 scopus 로고
    • Maximal and minimal characteristics of molecular electrostatic potentials
    • Pathak, R. K.; Gadre, S. R. 1990. Maximal and minimal characteristics of molecular electrostatic potentials. J. Chem. Phys. 93:1770-1773.
    • (1990) J. Chem. Phys. , vol.93 , pp. 1770-1773
    • Pathak, R.K.1    Gadre, S.R.2
  • 32
    • 0142024619 scopus 로고
    • Correlations between molecular electrostatic potentials and some experimentally-based indices of reactivity
    • Murray, J. S.; Brinck, T.; Grice, M. E.; Politzer, P. 1992. Correlations between molecular electrostatic potentials and some experimentally-based indices of reactivity. J. Mol. Struct. THEOCHEM 256:29-45.
    • (1992) J. Mol. Struct. THEOCHEM , vol.256 , pp. 29-45
    • Murray, J.S.1    Brinck, T.2    Grice, M.E.3    Politzer, P.4
  • 33
    • 70450206724 scopus 로고    scopus 로고
    • Wallingford, CT; Gaussian, Inc
    • Frisch, M. J. 2009. Gaussian 09. Wallingford, CT; Gaussian, Inc.
    • (2009) Gaussian 09
    • Frisch, M.J.1
  • 34
    • 77957863625 scopus 로고    scopus 로고
    • Quantitative analysis of molecular surfaces: Areas, volumes, electrostatic potentials and average local ionization energies
    • Bulat, F. A.; Toro-Labbé, A.; Brinck, T.; Murray, J. S.; Politzer, P. 2010. Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies. J. Mol. Model. 16:1679-1691.
    • (2010) J. Mol. Model. , vol.16 , pp. 1679-1691
    • Bulat, F.A.1    Toro-Labbé, A.2    Brinck, T.3    Murray, J.S.4    Politzer, P.5
  • 35
    • 0028396823 scopus 로고
    • Molecular polarization maps as a tool for studies of intermolecular interactions and chemical reactivity
    • Alkorta, I.; Perez, J. J.; Villar, H. O. 1994. Molecular polarization maps as a tool for studies of intermolecular interactions and chemical reactivity. J. Mol. Graphics 12:3-13.
    • (1994) J. Mol. Graphics , vol.12 , pp. 3-13
    • Alkorta, I.1    Perez, J.J.2    Villar, H.O.3
  • 36
    • 68049124692 scopus 로고    scopus 로고
    • Molecular surfaces, van der Waals radii and electrostatic potentials in relation to noncovalent interactions
    • Murray, J. S.; Politzer, P. 2009. Molecular surfaces, van der Waals radii and electrostatic potentials in relation to noncovalent interactions. Croat. Chem. Acta 82:267-275.
    • (2009) Croat. Chem. Acta , vol.82 , pp. 267-275
    • Murray, J.S.1    Politzer, P.2
  • 37
    • 0008368150 scopus 로고
    • Theoretical studies of hydrogen-bonded dimers. complexes involving HF, H2O, NH3, HCl, H2S, PH3, H2CS, H2CO, CH4, CF3H, C2H2, C2H4, C6H6, F- and H3O+
    • Kollman, P.; McKelvey, J.; Johansson, A.; Rothenberg, S. 1975. Theoretical studies of hydrogen-bonded dimers. complexes involving HF, H2O, NH3, HCl, H2S, PH3, H2CS, H2CO, CH4, CF3H, C2H2, C2H4, C6H6, F- and H3O+. J. Am. Chem. Soc. 97:955-965.
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 955-965
    • Kollman, P.1    McKelvey, J.2    Johansson, A.3    Rothenberg, S.4
  • 38
    • 0001576358 scopus 로고
    • Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O-H infrared frequency shifts
    • Hagelin, H.; Murray, J. S.; Brinck, T.; Berthelot, M.; Politzer, P. 1995. Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O-H infrared frequency shifts. Can. J. Chem. 73:483-488.
    • (1995) Can. J. Chem. , vol.73 , pp. 483-488
    • Hagelin, H.1    Murray, J.S.2    Brinck, T.3    Berthelot, M.4    Politzer, P.5
  • 39
    • 0000800423 scopus 로고
    • Theoretical aspects of a novel mode of hydrogen-hydrogen bonding
    • Liu, Q.; Hoffman, R. 1995. Theoretical aspects of a novel mode of hydrogen-hydrogen bonding. J. Am. Chem. Soc. 117:10108-10112.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 10108-10112
    • Liu, Q.1    Hoffman, R.2
  • 41
    • 3142747559 scopus 로고    scopus 로고
    • Nature of X-H+δ--δH-Y dihydrogen bonds and X-H-σ interactions
    • Grabowski, S. J.; Sokalski, W. A.; Leszczynski, J. 2004. Nature of X-H+δ--δH-Y dihydrogen bonds and X-H-σ interactions. J. Phys. Chem. A 108:5823-5830.
    • (2004) J. Phys. Chem. A , vol.108 , pp. 5823-5830
    • Grabowski, S.J.1    Sokalski, W.A.2    Leszczynski, J.3
  • 43
    • 0000938170 scopus 로고
    • Computer retrieval and analysis of molecular geometry: 4. Intermolecular interactions
    • Murray-Rust, P.; Motherwell, W. D. S. 1979. Computer retrieval and analysis of molecular geometry: 4. Intermolecular interactions. J. Am. Chem. Soc. 101:4374-4376.
    • (1979) J. Am. Chem. Soc. , vol.101 , pp. 4374-4376
    • Murray-Rust, P.1    Motherwell, W.D.S.2
  • 44
    • 0000516245 scopus 로고
    • Angular preferences of intermolecular forces around halogen centers: Preferred directions of approach of electrophiles and nucleophiles around the carbon-halogen bond
    • Ramasubbu, N.; Parthasarathy, R.; Murray-Rust, P. 1986. Angular preferences of intermolecular forces around halogen centers: preferred directions of approach of electrophiles and nucleophiles around the carbon-halogen bond. J. Am. Chem. Soc. 108:4308-4314.
    • (1986) J. Am. Chem. Soc. , vol.108 , pp. 4308-4314
    • Ramasubbu, N.1    Parthasarathy, R.2    Murray-Rust, P.3
  • 45
    • 84990712119 scopus 로고
    • Surface electrostatic potentials of halogenated methanes as indicators of directional intermolecular interactions
    • Brinck, T.; Murray, J. S.; Politzer, P. 1992. Surface electrostatic potentials of halogenated methanes as indicators of directional intermolecular interactions. Int. J. Quantum Chem. Quantum Biol. Symp. 44(suppl. 19):57-64.
    • (1992) Int. J. Quantum Chem. Quantum Biol. Symp. , vol.44 , pp. 57-64
    • Brinck, T.1    Murray, J.S.2    Politzer, P.3
  • 47
    • 0002643652 scopus 로고
    • Experimental electron density distribution of molecular chlorine
    • Stevens, E. D. 1979. Experimental electron density distribution of molecular chlorine. Mol. Phys. 37:27-45.
    • (1979) Mol. Phys. , vol.37 , pp. 27-45
    • Stevens, E.D.1
  • 48
    • 45149140484 scopus 로고
    • Anisotropy of electron-density distribution around atoms in molecules: N, P, O and S atoms
    • Ikuta, S. 1990. Anisotropy of electron-density distribution around atoms in molecules: N, P, O and S atoms. J. Mol. Struct. THEOCHEM 205:191-201.
    • (1990) J. Mol. Struct. THEOCHEM , vol.205 , pp. 191-201
    • Ikuta, S.1
  • 49
    • 67349235534 scopus 로고    scopus 로고
    • Expansion of the σ-hole concept
    • Lane, P.; Politzer, P. 2009. Expansion of the σ-hole concept. J. Mol. Model. 15:723-729.
    • (2009) J. Mol. Model. , vol.15 , pp. 723-729
    • Lane, P.1    Politzer, P.2
  • 50
    • 34347385022 scopus 로고    scopus 로고
    • Halogen bonding and the design of new materials: Organic bromides, chlorides and perhaps even fluorides as donors
    • Politzer, P.; Murray, J. S.; Concha, M. C. 2007. Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors. J. Mol. Model. 13:643-650.
    • (2007) J. Mol. Model. , vol.13 , pp. 643-650
    • Politzer, P.1    Murray, J.S.2    Concha, M.C.3
  • 53
    • 33846693843 scopus 로고
    • On the hydrogen bond breaking ability of fluorocarbons containing higher halogens
    • DiPaolo, T.; Sandorfy, C. 1974. On the hydrogen bond breaking ability of fluorocarbons containing higher halogens. Can. J. Chem. 52:3612-3622.
    • (1974) Can. J. Chem. , vol.52 , pp. 3612-3622
    • DiPaolo, T.1    Sandorfy, C.2
  • 55
    • 35348945340 scopus 로고    scopus 로고
    • σ-Hole bonding and hydrogen bonding: Competitive interactions
    • Politzer, P.; Murray, J. S.; Lane, P. 2007. σ-Hole bonding and hydrogen bonding: competitive interactions. Int. J. Quantum. Chem. 107:3046-3052.
    • (2007) Int. J. Quantum. Chem. , vol.107 , pp. 3046-3052
    • Politzer, P.1    Murray, J.S.2    Lane, P.3
  • 57
    • 20444479110 scopus 로고    scopus 로고
    • Halogen bonding based recognition processes: A world parallel to hydrogen bonding
    • Metrangolo, P.; Neukirsch, H.; Pilati, T.; Resnati, G. 2005. Halogen bonding based recognition processes: a world parallel to hydrogen bonding. Acc. Chem. Res. 38:386-395.
    • (2005) Acc. Chem. Res. , vol.38 , pp. 386-395
    • Metrangolo, P.1    Neukirsch, H.2    Pilati, T.3    Resnati, G.4
  • 58
    • 78650168509 scopus 로고    scopus 로고
    • Directional weak intermolecular interactions: σ-hole bonding
    • Murray, J. S; Riley, K. E.; Politzer, P.; Clark, T. 2010. Directional weak intermolecular interactions: σ-hole bonding. Aust. J. Chem. 63:1598-1607.
    • (2010) Aust. J. Chem. , vol.63 , pp. 1598-1607
    • Murray, J.S.1    Riley, K.E.2    Politzer, P.3    Clark, T.4
  • 61
    • 0033578736 scopus 로고    scopus 로고
    • Prereactive complexes of dihalogens XY with Lewis bases B in the gas phase: A systematic case for the halogen analogue B-XY of the hydrogen bond B-HX
    • Legon, A. C. 1999. Prereactive complexes of dihalogens XY with Lewis bases B in the gas phase: a systematic case for the halogen analogue B-XY of the hydrogen bond B-HX. Angew. Chem. Int. Ed. 38:2686-2714.
    • (1999) Angew. Chem. Int. Ed. , vol.38 , pp. 2686-2714
    • Legon, A.C.1
  • 62
    • 47149109408 scopus 로고    scopus 로고
    • Investigations into the nature of halogen bonding including symmetry adapted perturbation theory analyses
    • Riley, K. E.; Hobza, P. 2008. Investigations into the nature of halogen bonding including symmetry adapted perturbation theory analyses. J. Chem. Theory Comput. 4:232-242.
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 232-242
    • Riley, K.E.1    Hobza, P.2
  • 63
    • 84888294131 scopus 로고    scopus 로고
    • Halogen bond tunability: II. The varying roles of electrostatic and dispersion contributions to attraction in halogen bonds
    • Riley, K. E.; Murray, J. S.; Fanfrlík, J.; Řezáč, J.; Solá, R. J.; Concha, M. C.; Ramos, F. M.; Politzer, P. 2012. Halogen bond tunability: II. The varying roles of electrostatic and dispersion contributions to attraction in halogen bonds. J. Mol. Model. DOI: 10.1007/s00894-012-1428-x.
    • (2012) J. Mol. Model.
    • Riley, K.E.1    Murray, J.S.2    Fanfrlík, J.3    Řezáč, J.4    Solá, R.J.5    Concha, M.C.6    Ramos, F.M.7    Politzer, P.8
  • 64
    • 1842426935 scopus 로고    scopus 로고
    • Theoretical study on the blueshifting halogen bond
    • Wang, W.; Wang, N.-B.; Zheng, W.; Tian, A. 2004. Theoretical study on the blueshifting halogen bond. J. Phys. Chem. A 108:1799-1805.
    • (2004) J. Phys. Chem. A , vol.108 , pp. 1799-1805
    • Wang, W.1    Wang, N.-B.2    Zheng, W.3    Tian, A.4
  • 66
    • 34047244217 scopus 로고    scopus 로고
    • QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics
    • Chen, J.; Martínez, T. J. 2007. QTPIE: charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics. Chem. Phys. Lett. 438:315-320.
    • (2007) Chem. Phys. Lett. , vol.438 , pp. 315-320
    • Chen, J.1    Martínez, T.J.2
  • 67
    • 77549086266 scopus 로고    scopus 로고
    • On the nature of the halogen bond-the Kohn-Sham molecular orbital approach
    • Palusiak, M. 2010. On the nature of the halogen bond-the Kohn-Sham molecular orbital approach. J. Mol. Struct. THEOCHEM 945:89-92.
    • (2010) J. Mol. Struct. THEOCHEM , vol.945 , pp. 89-92
    • Palusiak, M.1
  • 68
    • 84857801456 scopus 로고    scopus 로고
    • σ-Holes, π-holes and electrostatically-driven interactions
    • Murray, J. S.; Lane, P.; Clark, T.; Riley, K. E.; Politzer, P. 2012. σ-Holes, π-holes and electrostatically-driven interactions. J. Mol. Model. 18:541-548.
    • (2012) J. Mol. Model. , vol.18 , pp. 541-548
    • Murray, J.S.1    Lane, P.2    Clark, T.3    Riley, K.E.4    Politzer, P.5
  • 69
    • 84856565244 scopus 로고    scopus 로고
    • Halogen bonding and beyond: Factors influencing the nature of CN-R and SiN-R complexes with F-Cl and Cl2
    • Politzer, P.; Murray, J. S. 2012. Halogen bonding and beyond: factors influencing the nature of CN-R and SiN-R complexes with F-Cl and Cl2. Theor. Chem. Acc. 131:1114.
    • (2012) Theor. Chem. Acc. , vol.131 , pp. 1114
    • Politzer, P.1    Murray, J.S.2
  • 70
    • 78650094729 scopus 로고    scopus 로고
    • Do traditional, chlorine-shared, and ion-pair halogen bonds exist? An ab initio investigation of FCl: CNX complexes
    • Del Bene, J. E.; Alkorta, I.; Elguero, J. 2010. Do traditional, chlorine-shared, and ion-pair halogen bonds exist? An ab initio investigation of FCl:CNX complexes. J. Phys. Chem. A 114:12958-12962.
    • (2010) J. Phys. Chem. A , vol.114 , pp. 12958-12962
    • Del Bene, J.E.1    Alkorta, I.2    Elguero, J.3
  • 71
    • 84862022364 scopus 로고    scopus 로고
    • The electronic spectra and the hydrogen-bonding pattern of the sulfur and selenium substituted guanines
    • Wang, J.; Gu, J.; Leszczynski, J. 2012. The electronic spectra and the hydrogen-bonding pattern of the sulfur and selenium substituted guanines. J. Comput. Chem. 33:1587-1593.
    • (2012) J. Comput. Chem. , vol.33 , pp. 1587-1593
    • Wang, J.1    Gu, J.2    Leszczynski, J.3
  • 72
    • 84867142518 scopus 로고    scopus 로고
    • Perspectives on halogen bonding: Lex parsimoniae (Occam’s razor)
    • Politzer, P.; Bulat, F. A.; Riley, K. E.; Murray, J. S. 2012. Perspectives on halogen bonding: lex parsimoniae (Occam’s razor). Comput. Theor. Chem. 998:2-8.
    • (2012) Comput. Theor. Chem. , vol.998 , pp. 2-8
    • Politzer, P.1    Bulat, F.A.2    Riley, K.E.3    Murray, J.S.4
  • 73
    • 33947459828 scopus 로고
    • Structures of complexes formed by halogen molecules with aromatic and with oxygenated solvents
    • Mulliken, R. S. 1950. Structures of complexes formed by halogen molecules with aromatic and with oxygenated solvents. J. Am. Chem. Soc. 72:600-608.
    • (1950) J. Am. Chem. Soc. , vol.72 , pp. 600-608
    • Mulliken, R.S.1
  • 74
    • 33847090263 scopus 로고
    • Directional preferences of nonbonded atomic contacts with divalent sulfur: 1. Electrophiles and nucleophiles
    • Rosenfeld, R. E., Jr.; Parthasarathy, R.; Dunitz, J. D. 1977. Directional preferences of nonbonded atomic contacts with divalent sulfur: 1. Electrophiles and nucleophiles. J. Am. Chem. Soc. 99:4860-4862.
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 4860-4862
    • Rosenfeld, R.E.1    Parthasarathy, R.2    Dunitz, J.D.3
  • 75
    • 0001486943 scopus 로고
    • Directional preferences of nonbonded atomic contacts with divalent sulfur in terms of its orbital orientations: 2. S-S interactions and nonspherical shape of sulfur in crystals
    • Guru Row, T. N.; Parthasarathy, R. 1981. Directional preferences of nonbonded atomic contacts with divalent sulfur in terms of its orbital orientations: 2. S-S interactions and nonspherical shape of sulfur in crystals. J. Am. Chem. Soc. 103:477-479.
    • (1981) J. Am. Chem. Soc. , vol.103 , pp. 477-479
    • Guru Row, T.N.1    Parthasarathy, R.2
  • 76
    • 47249165244 scopus 로고    scopus 로고
    • σ-Hole bonding between like atoms; a fallacy of atomic charges
    • Politzer, P.; Murray, J. S.; Concha, M. C. 2008. σ-Hole bonding between like atoms; a fallacy of atomic charges. J. Mol. Model. 14:659-665.
    • (2008) J. Mol. Model. , vol.14 , pp. 659-665
    • Politzer, P.1    Murray, J.S.2    Concha, M.C.3
  • 77
    • 33644654429 scopus 로고    scopus 로고
    • Theoretical investigations on chalcogen-chalcogen interactions: What makes these nonbonded interactions bonding?
    • Bleiholder, C.; Werz, D. B.; Köppel, H.; Gleiter, R. 2006. Theoretical investigations on chalcogen-chalcogen interactions: what makes these nonbonded interactions bonding? J. Am. Chem. Soc. 128:2666-2674.
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 2666-2674
    • Bleiholder, C.1    Werz, D.B.2    Köppel, H.3    Gleiter, R.4
  • 78
    • 79959739959 scopus 로고    scopus 로고
    • Molecular mechanical study of halogen bonding in drug discovery
    • Ibrahim, M. A. A. 2011. Molecular mechanical study of halogen bonding in drug discovery. J. Comput. Chem. 32:2564-2574.
    • (2011) J. Comput. Chem. , vol.32 , pp. 2564-2574
    • Ibrahim, M.A.A.1
  • 79
    • 84859583695 scopus 로고    scopus 로고
    • On extension of the current biomolecular empirical force field for the description of halogen bonds
    • Kolář, M.; Hobza, P. 2012. On extension of the current biomolecular empirical force field for the description of halogen bonds. J. Chem. Theory Comput. 8:1325-1333.
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 1325-1333
    • Kolář, M.1    Hobza, P.2
  • 80
    • 84866682261 scopus 로고    scopus 로고
    • Treatment of halogen bonding in the OPLS-AA force field; application to potent anti-HIV agents
    • Jorgensen, W. L.; Schyman, P. 2012. Treatment of halogen bonding in the OPLS-AA force field; application to potent anti-HIV agents. J. Chem. Theory Comput. 8:3895-3901.
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 3895-3901
    • Jorgensen, W.L.1    Schyman, P.2
  • 82
    • 0022272067 scopus 로고
    • Molecular electrostatic potentials: An effective tool for the elucidation of biochemical phenomena
    • Politzer, P.; Laurence, P. R.; Jayasuriya, K. 1985. Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena. Environ. Health Perspect. 61:191-202.
    • (1985) Environ. Health Perspect. , vol.61 , pp. 191-202
    • Politzer, P.1    Laurence, P.R.2    Jayasuriya, K.3
  • 83
    • 0001198076 scopus 로고
    • Molecular electrostatic potentials and chemical reactivity
    • edited by K. B. Lipkowitz and D. B. Boyd, New York: VCH Publishers
    • Politzer, P.; Murray, J. S. 1991. Molecular electrostatic potentials and chemical reactivity. In Reviews in Computational Chemistry, vol. 2, edited by K. B. Lipkowitz and D. B. Boyd, 273-312. New York: VCH Publishers.
    • (1991) Reviews in Computational Chemistry , vol.2 , pp. 273-312
    • Politzer, P.1    Murray, J.S.2
  • 85
    • 0035871433 scopus 로고    scopus 로고
    • Computed electrostatic potentials and average local ionization energies on the molecular surfaces of some tetracyclines
    • Hussein, W.; Walker, C. G.; Peralta-Inga, Z.; Murray, J. S. 2001. Computed electrostatic potentials and average local ionization energies on the molecular surfaces of some tetracyclines. Int. J. Quantum Chem. 82:160-169.
    • (2001) Int. J. Quantum Chem. , vol.82 , pp. 160-169
    • Hussein, W.1    Walker, C.G.2    Peralta-Inga, Z.3    Murray, J.S.4
  • 86
    • 0034298439 scopus 로고    scopus 로고
    • Density functional study of dimers of dimethylnitramine
    • Politzer, P.; Concha, M. C.; Murray, J. S. 2000. Density functional study of dimers of dimethylnitramine. Int. J. Quantum Chem. 80:184-192.
    • (2000) Int. J. Quantum Chem. , vol.80 , pp. 184-192
    • Politzer, P.1    Concha, M.C.2    Murray, J.S.3
  • 87
    • 0001533554 scopus 로고    scopus 로고
    • Statistical analysis of the molecular surface electrostatic potential: An approach to describing noncovalent interactions in condensed phases
    • Murray, J. S.; Politzer, P. 1998. Statistical analysis of the molecular surface electrostatic potential: an approach to describing noncovalent interactions in condensed phases. J. Mol. Struct. THEOCHEM 425:107-114.
    • (1998) J. Mol. Struct. THEOCHEM , vol.425 , pp. 107-114
    • Murray, J.S.1    Politzer, P.2
  • 88
    • 0035974321 scopus 로고    scopus 로고
    • Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials
    • Politzer, P.; Murray, J. S. 2001. Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials. Fluid Phase Equilib. 185:129-137.
    • (2001) Fluid Phase Equilib. , vol.185 , pp. 129-137
    • Politzer, P.1    Murray, J.S.2
  • 89
    • 70349448483 scopus 로고    scopus 로고
    • An electrostatic interaction correction for improved crystal density prediction
    • Politzer, P.; Martinez, J.; Murray, J. S.; Concha, M. C.; Toro-Labbé, A. 2009. An electrostatic interaction correction for improved crystal density prediction. Mol. Phys. 107:2095-2101.
    • (2009) Mol. Phys. , vol.107 , pp. 2095-2101
    • Politzer, P.1    Martinez, J.2    Murray, J.S.3    Concha, M.C.4    Toro-Labbé, A.5
  • 90
    • 77953525088 scopus 로고    scopus 로고
    • An electrostatic correction for improved crystal density predictions of energetic ionic compounds
    • Politzer, P.; Martinez, J.; Murray, J. S.; Concha, M. C. 2010. An electrostatic correction for improved crystal density predictions of energetic ionic compounds. Mol. Phys. 108:1391-1396.
    • (2010) Mol. Phys. , vol.108 , pp. 1391-1396
    • Politzer, P.1    Martinez, J.2    Murray, J.S.3    Concha, M.C.4
  • 91
    • 0037066189 scopus 로고    scopus 로고
    • The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes
    • Politzer, P.; Murray, J. S.; Concha, M. C. 2002. The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes. Int. J. Quantum Chem. 88:19-27.
    • (2002) Int. J. Quantum Chem. , vol.88 , pp. 19-27
    • Politzer, P.1    Murray, J.S.2    Concha, M.C.3
  • 92
    • 77957857749 scopus 로고    scopus 로고
    • The average local ionization energy: A review
    • Politzer, P.; Murray, J. S.; Bulat, F. A. 2010. The average local ionization energy: a review. J. Mol. Model. 16:1731-1742.
    • (2010) J. Mol. Model. , vol.16 , pp. 1731-1742
    • Politzer, P.1    Murray, J.S.2    Bulat, F.A.3
  • 94
    • 85078926272 scopus 로고    scopus 로고
    • Non-hydrogen-bonding intramolecular interactions: Important but often overlooked
    • chap. 16, edited by J. Leszczynski and M. Shukla. Amsterdam, The Netherlands: Springer
    • Politzer, P.; Murray, J. S. 2012. Non-hydrogen-bonding intramolecular interactions: important but often overlooked. In Practical Aspects of Computational Chemistry I, chap. 16, edited by J. Leszczynski and M. Shukla. Amsterdam, The Netherlands: Springer.
    • (2012) Practical Aspects of Computational Chemistry I
    • Politzer, P.1    Murray, J.S.2
  • 95
    • 60149100295 scopus 로고    scopus 로고
    • Development and testing of energetic materials: The concept of high densities based on the trinitroethyl functionality
    • Göbel, M.; Klapötke, T. M. 2009. Development and testing of energetic materials: the concept of high densities based on the trinitroethyl functionality. Adv. Funct. Mater. 19:347-365.
    • (2009) Adv. Funct. Mater. , vol.19 , pp. 347-365
    • Göbel, M.1    Klapötke, T.M.2
  • 96
    • 77949262309 scopus 로고    scopus 로고
    • The unique role of the nitro group in intramolecular interactions: Chloronitromethanes
    • Macaveiu, L.; Göbel, M.; Klapötke, T. M.; Murray, J. S.; Politzer, P. 2010. The unique role of the nitro group in intramolecular interactions: chloronitromethanes. Struct. Chem. 21:129-136.
    • (2010) Struct. Chem. , vol.21 , pp. 129-136
    • Macaveiu, L.1    Göbel, M.2    Klapötke, T.M.3    Murray, J.S.4    Politzer, P.5
  • 99
    • 0030938051 scopus 로고    scopus 로고
    • β-Donor bonds in SiON units. An inherent structure-determining property leading to (4 + 4)-coordination in tetrakis-(N, N-dimethylhydroxylamido)silane
    • Mitzel, N. W.; Blake, A. J.; Rankin, D. W. H. 1997. β-Donor bonds in SiON units. An inherent structure-determining property leading to (4 + 4)-coordination in tetrakis-(N, N-dimethylhydroxylamido)silane. J. Am. Chem. Soc. 119:4143-4148.
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 4143-4148
    • Mitzel, N.W.1    Blake, A.J.2    Rankin, D.W.H.3
  • 100
    • 25844484754 scopus 로고    scopus 로고
    • Three-membered ring of open chain molecule-(F3C)F2SiONMe2-a model for the α-effect in silicon chemistry
    • [and papers cited]
    • Mitzel, N. W.; Vojinovic, K.; Froehlich, R.; Foerster, T.; Robertson, H. E.; Borisenko, K. B.; Rankin, D. W. H. 2005. Three-membered ring of open chain molecule-(F3C)F2SiONMe2-a model for the α-effect in silicon chemistry. J. Am. Chem. Soc. 127:13705-13713 [and papers cited].
    • (2005) J. Am. Chem. Soc. , vol.127 , pp. 13705-13713
    • Mitzel, N.W.1    Vojinovic, K.2    Froehlich, R.3    Foerster, T.4    Robertson, H.E.5    Borisenko, K.B.6    Rankin, D.W.H.7
  • 101
    • 80255134583 scopus 로고    scopus 로고
    • Molecular surface electrostatic potentials as guides to Si-O-N angle contraction: Tunable σ-holes
    • Murray, J. S.; Concha, M. C.; Politzer, P. 2011. Molecular surface electrostatic potentials as guides to Si-O-N angle contraction: tunable σ-holes. J. Mol. Model. 17:2151-2157.
    • (2011) J. Mol. Model. , vol.17 , pp. 2151-2157
    • Murray, J.S.1    Concha, M.C.2    Politzer, P.3
  • 103
    • 0021922241 scopus 로고
    • Structural studies of a new antitumor and antiviral agent: Selenazofurin and its α anomer
    • Goldstein, B. M.; Takusagawa, F.; Berman, H. M.; Scrivastava, P. C.; Robins, R. K. 1983. Structural studies of a new antitumor and antiviral agent: selenazofurin and its α anomer. J. Am. Chem. Soc. 107:1394-1400.
    • (1983) J. Am. Chem. Soc. , vol.107 , pp. 1394-1400
    • Goldstein, B.M.1    Takusagawa, F.2    Berman, H.M.3    Scrivastava, P.C.4    Robins, R.K.5
  • 104
    • 55349096159 scopus 로고    scopus 로고
    • Simultaneous σ-hole and hydrogen bonding by some sulfur- and selenium-containing heterocycles
    • Murray, J. S.; Lane, P.; Politzer, P. 2008. Simultaneous σ-hole and hydrogen bonding by some sulfur- and selenium-containing heterocycles. Int. J. Quantum Chem. 108:2770-2781.
    • (2008) Int. J. Quantum Chem. , vol.108 , pp. 2770-2781
    • Murray, J.S.1    Lane, P.2    Politzer, P.3
  • 105
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg, P.; Kohn, W. 1964. Inhomogeneous electron gas. Phys. Rev. B 136:864-871.
    • (1964) Phys. Rev. B , vol.136 , pp. 864-871
    • Hohenberg, P.1    Kohn, W.2
  • 106
    • 33947540128 scopus 로고    scopus 로고
    • Using reactivity indicators instead of the electron density to describe Coulomb systems
    • Ayers, P. 2007. Using reactivity indicators instead of the electron density to describe Coulomb systems. Chem. Phys. Lett. 438:148-152.
    • (2007) Chem. Phys. Lett. , vol.438 , pp. 148-152
    • Ayers, P.1
  • 107
    • 4244166513 scopus 로고
    • Atomic charge density at the nucleus and inequalities among radial expectation values
    • Galvez, F. J.; Porras, I. 1991. Atomic charge density at the nucleus and inequalities among radial expectation values. Phys. Rev. A 44:144-147.
    • (1991) Phys. Rev. A , vol.44 , pp. 144-147
    • Galvez, F.J.1    Porras, I.2
  • 108
    • 0010834051 scopus 로고
    • A misconception concerning the electronic density distribution of an atom
    • Weinstein, H.; Politzer, P.; Srebrenik, S. 1975. A misconception concerning the electronic density distribution of an atom. Theor. Chim. Acta 38:159-163.
    • (1975) Theor. Chim. Acta , vol.38 , pp. 159-163
    • Weinstein, H.1    Politzer, P.2    Srebrenik, S.3
  • 111
    • 34547564932 scopus 로고
    • Forces in molecules
    • Feynman, R. P. 1939. Forces in molecules. Phys. Rev. 56:340-343.
    • (1939) Phys. Rev. , vol.56 , pp. 340-343
    • Feynman, R.P.1
  • 112
    • 36749059482 scopus 로고
    • Four-dimensional electron density function
    • Wilson, E. B., Jr. 1962. Four-dimensional electron density function. J. Chem. Phys. 36:2232.
    • (1962) J. Chem. Phys. , vol.36 , pp. 2232
    • Wilson, E.B.1
  • 113
    • 36749112012 scopus 로고
    • Some new energy formulas for atoms and molecules
    • Politzer, P.; Parr, R. G. 1974. Some new energy formulas for atoms and molecules. J. Chem. Phys. 61:4258.
    • (1974) J. Chem. Phys. , vol.61 , pp. 4258
    • Politzer, P.1    Parr, R.G.2
  • 114
    • 0036026620 scopus 로고    scopus 로고
    • The fundamental nature and role of the electrostatic potential in atoms and molecules
    • Politzer, P.; Murray, J. S. 2002. The fundamental nature and role of the electrostatic potential in atoms and molecules. Theor. Chem. Acc. 108:134-142.
    • (2002) Theor. Chem. Acc. , vol.108 , pp. 134-142
    • Politzer, P.1    Murray, J.S.2
  • 115
    • 2442521208 scopus 로고    scopus 로고
    • Atomic and molecular energies as functionals of the electrostatic potential
    • Politzer, P. 2004. Atomic and molecular energies as functionals of the electrostatic potential. Theor. Chem. Acc. 111:395-399.
    • (2004) Theor. Chem. Acc. , vol.111 , pp. 395-399
    • Politzer, P.1
  • 116
    • 0002928871 scopus 로고
    • Atoms in molecules
    • Bader, R. F. W. 1985. Atoms in molecules. Acc. Chem. Res. 18:9-15.
    • (1985) Acc. Chem. Res. , vol.18 , pp. 9-15
    • Bader, R.F.W.1
  • 117
    • 0000598053 scopus 로고    scopus 로고
    • Molecular electrostatic potentials as indictors of covalent radii
    • Wiener, J. M. M.; Grice, M. E.; Murray, J. S.; Politzer, P. 1996. Molecular electrostatic potentials as indictors of covalent radii. J. Chem. Phys. 104:5109-5111.
    • (1996) J. Chem. Phys. , vol.104 , pp. 5109-5111
    • Wiener, J.M.M.1    Grice, M.E.2    Murray, J.S.3    Politzer, P.4
  • 118
    • 0037339839 scopus 로고    scopus 로고
    • Electrostatic potentials and covalent radii
    • Politzer, P.; Murray, J. S.; Lane, P. 2003. Electrostatic potentials and covalent radii. J. Comput. Chem. 24:505-511.
    • (2003) J. Comput. Chem. , vol.24 , pp. 505-511
    • Politzer, P.1    Murray, J.S.2    Lane, P.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.