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Volumn 1045, Issue , 2014, Pages 78-85

A computational study of pnicogen-hydride interaction in complexes XH2P...HBeY

Author keywords

Phosphorus; Pnicogen hydride bonds; Substituent effect

Indexed keywords


EID: 84904876509     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2014.06.022     Document Type: Article
Times cited : (10)

References (56)
  • 1
    • 0041684239 scopus 로고
    • Hutson, theoretical studies of van der Waals molecules and intermolecular forces
    • Buckingham A.D., Fowler P.W. Hutson, theoretical studies of van der Waals molecules and intermolecular forces. J. M. Chem. Rev. 1988, 88:963.
    • (1988) J. M. Chem. Rev. , vol.88 , pp. 963
    • Buckingham, A.D.1    Fowler, P.W.2
  • 2
    • 0038078830 scopus 로고    scopus 로고
    • State of the art and challenges of the ab initio theory of intermolecular interactions
    • Chalasinski G., Szczesniak M.M. State of the art and challenges of the ab initio theory of intermolecular interactions. Chem. Rev. 2000, 100:4227.
    • (2000) Chem. Rev. , vol.100 , pp. 4227
    • Chalasinski, G.1    Szczesniak, M.M.2
  • 3
    • 0034318607 scopus 로고    scopus 로고
    • Intermolecular potentials, internal motions, and spectra of van der Waals and hydrogen-bonded complexes
    • Wormer P.E.S., van der Avoird A. Intermolecular potentials, internal motions, and spectra of van der Waals and hydrogen-bonded complexes. Chem. Rev. 2000, 100:4109.
    • (2000) Chem. Rev. , vol.100 , pp. 4109
    • Wormer, P.E.S.1    van der Avoird, A.2
  • 5
    • 1042265473 scopus 로고    scopus 로고
    • Emerging supramolecular chemistry of gases
    • Rudkevich D.M. Emerging supramolecular chemistry of gases. Angew. Chem. Int. Ed. 2004, 43:558.
    • (2004) Angew. Chem. Int. Ed. , vol.43 , pp. 558
    • Rudkevich, D.M.1
  • 6
    • 57349142513 scopus 로고    scopus 로고
    • Supramolecular coordination chemistry: the synergistic effect of serendipity and rational design
    • Saalfrank R.W., Maid H., Scheurer A. Supramolecular coordination chemistry: the synergistic effect of serendipity and rational design. Angew. Chem. Int. Ed. 2008, 47:8794.
    • (2008) Angew. Chem. Int. Ed. , vol.47 , pp. 8794
    • Saalfrank, R.W.1    Maid, H.2    Scheurer, A.3
  • 10
    • 18444398285 scopus 로고    scopus 로고
    • Hydrogen-bonding: an update
    • Jeffrey G.A. Hydrogen-bonding: an update. Crystal. Rev. 2003, 9:135.
    • (2003) Crystal. Rev. , vol.9 , pp. 135
    • Jeffrey, G.A.1
  • 14
    • 77954593406 scopus 로고    scopus 로고
    • Halogen bonding: an electrostatically-driven highly directional noncovalent interaction
    • Politzer P., Murray J.S., Clark T. Halogen bonding: an electrostatically-driven highly directional noncovalent interaction. Phys. Chem. Chem. Phys. 2010, 12:7748-7757.
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 7748-7757
    • Politzer, P.1    Murray, J.S.2    Clark, T.3
  • 17
    • 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. The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes. Int. J. Quantum. Chem. 2002, 88:19-27.
    • (2002) Int. J. Quantum. Chem. , vol.88 , pp. 19-27
    • Politzer, P.1    Murray, J.S.2    Concha, M.C.3
  • 18
    • 84877734097 scopus 로고    scopus 로고
    • Halogen bonding and other σ-hole interactions: a perspective
    • Politzer P., Murray J.S., Clark T. Halogen bonding and other σ-hole interactions: a perspective. Phys. Chem. Chem. Phys. 2013, 15:11178-11189.
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 11178-11189
    • Politzer, P.1    Murray, J.S.2    Clark, T.3
  • 19
    • 33748769761 scopus 로고    scopus 로고
    • Properties of the Halogen-Hydride Interaction: an ab initio and "atoms in molecules" analysis
    • Lipkowski P., Grabowski S.J., Leszczynski J. Properties of the Halogen-Hydride Interaction: an ab initio and "atoms in molecules" analysis. J. Phys. Chem. A. 2006, 110:10296-10302.
    • (2006) J. Phys. Chem. A. , vol.110 , pp. 10296-10302
    • Lipkowski, P.1    Grabowski, S.J.2    Leszczynski, J.3
  • 21
    • 34547957478 scopus 로고    scopus 로고
    • A predicted new type of directional noncovalent interaction
    • Murray J.S., Lane P., Politzer P. A predicted new type of directional noncovalent interaction. Int. J. Quantum. Chem. 2007, 107:2286.
    • (2007) Int. J. Quantum. Chem. , vol.107 , pp. 2286
    • Murray, J.S.1    Lane, P.2    Politzer, P.3
  • 23
    • 33845456235 scopus 로고    scopus 로고
    • The nature of halogen...halogen synthons: crystallographic and theoretical studies
    • Awwadi F.F., Willett R.D., Peterson K.A., Twamley B. The nature of halogen...halogen synthons: crystallographic and theoretical studies. Chem - Eur. J. 2006, 12:8952.
    • (2006) Chem - Eur. J. , vol.12 , pp. 8952
    • Awwadi, F.F.1    Willett, R.D.2    Peterson, K.A.3    Twamley, B.4
  • 24
    • 79960965906 scopus 로고    scopus 로고
    • Comparisons of CHO to NHO in proteins and PHN to direct PN interactions
    • Scheiner S., Bonds Weak H. Comparisons of CHO to NHO in proteins and PHN to direct PN interactions. Phys. Chem. Chem. Phys. 2011, 13:13860-13872.
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 13860-13872
    • Scheiner, S.1    Bonds, W.H.2
  • 25
    • 78751525022 scopus 로고    scopus 로고
    • SH...N and SH...P blue-shifting H-bonds and N...P interactions in complexes pairing HSN with amines and phosphines
    • Solimannejad M., Gharabaghi M., Scheiner S. SH...N and SH...P blue-shifting H-bonds and N...P interactions in complexes pairing HSN with amines and phosphines. J. Chem. Phys. 2011, 134:024312.
    • (2011) J. Chem. Phys. , vol.134 , pp. 024312
    • Solimannejad, M.1    Gharabaghi, M.2    Scheiner, S.3
  • 26
    • 79952494920 scopus 로고    scopus 로고
    • A new noncovalent force. Comparison of P...N interaction with hydrogen and halogen bonds
    • Scheiner S. A new noncovalent force. Comparison of P...N interaction with hydrogen and halogen bonds. J. Chem. Phys. 2011, 134:094315.
    • (2011) J. Chem. Phys. , vol.134 , pp. 094315
    • Scheiner, S.1
  • 27
    • 80052033913 scopus 로고    scopus 로고
    • Effects of substituents upon the P...N noncovalent interaction: the limits of its strength
    • Scheiner S. Effects of substituents upon the P...N noncovalent interaction: the limits of its strength. J. Phys. Chem. A. 2011, 115:11202-11209.
    • (2011) J. Phys. Chem. A. , vol.115 , pp. 11202-11209
    • Scheiner, S.1
  • 28
    • 80052946858 scopus 로고    scopus 로고
    • Can two trivalent N atoms engage in a direct N...N noncovalent interaction?
    • Scheiner S. Can two trivalent N atoms engage in a direct N...N noncovalent interaction?. Chem. Phys. Lett. 2011, 514:32-35.
    • (2011) Chem. Phys. Lett. , vol.514 , pp. 32-35
    • Scheiner, S.1
  • 29
    • 80053928186 scopus 로고    scopus 로고
    • Abilities of different electron donors (D) to engage in a P···D noncovalent interaction
    • Scheiner S., Adhikari U. Abilities of different electron donors (D) to engage in a P···D noncovalent interaction. J. Phys. Chem. A. 2011, 115:11101-11110.
    • (2011) J. Phys. Chem. A. , vol.115 , pp. 11101-11110
    • Scheiner, S.1    Adhikari, U.2
  • 30
    • 84859599070 scopus 로고    scopus 로고
    • Substituent effects on Cl...N, S···N, and P...N noncovalent bonds
    • Adhikari U., Scheiner S. Substituent effects on Cl...N, S···N, and P...N noncovalent bonds. J. Phys. Chem. A. 2012, 116:3487-3497.
    • (2012) J. Phys. Chem. A. , vol.116 , pp. 3487-3497
    • Adhikari, U.1    Scheiner, S.2
  • 37
    • 84867745821 scopus 로고    scopus 로고
    • Competition of hydrogen, halogen, and pnicogen bonds in the complexes of HArF with XH2P (X=F, Cl, and Br)
    • Liu Xiaofeng, Cheng Jianbo, Li Qingzhong, Li Wenzuo Competition of hydrogen, halogen, and pnicogen bonds in the complexes of HArF with XH2P (X=F, Cl, and Br). Spectrochimica Acta Part A 2013, 101:172-177.
    • (2013) Spectrochimica Acta Part A , vol.101 , pp. 172-177
    • Liu, X.1    Cheng, J.2    Li, Q.3    Li, W.4
  • 39
    • 84863390337 scopus 로고    scopus 로고
    • Pnicogen-hydride interaction between FH2X (X=P and As) and HM (M=ZnH, BeH, MgH, Li, and Na)
    • Li Q.-Z., Li R., Liu X.-F., Li W.-Z., Cheng J.-B. Pnicogen-hydride interaction between FH2X (X=P and As) and HM (M=ZnH, BeH, MgH, Li, and Na). J. Phys. Chem. A. 2012, 116:2547-2553.
    • (2012) J. Phys. Chem. A. , vol.116 , pp. 2547-2553
    • Li, Q.-Z.1    Li, R.2    Liu, X.-F.3    Li, W.-Z.4    Cheng, J.-B.5
  • 40
    • 84890021933 scopus 로고
    • The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
    • Boys S.F., Bernardi F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 1970, 19:553.
    • (1970) Mol. Phys. , vol.19 , pp. 553
    • Boys, S.F.1    Bernardi, F.2
  • 41
  • 42
    • 0000543185 scopus 로고    scopus 로고
    • Gaussian-3 theory using density functional geometries and zero-point energies
    • Baboul A.G., Curtiss L.A., Redfern P.C., Raghavachari K. Gaussian-3 theory using density functional geometries and zero-point energies. J. Chem. Phys. 1999, 110:7650.
    • (1999) J. Chem. Phys. , vol.110 , pp. 7650
    • Baboul, A.G.1    Curtiss, L.A.2    Redfern, P.C.3    Raghavachari, K.4
  • 44
    • 84904878971 scopus 로고    scopus 로고
    • AIMAll (Version 13.10.19), TK Gristmill Software, Overland Park KS, USA, 2013 (aim.tkgristmill.com).
    • T.A. Keith, AIMAll (Version 13.10.19), TK Gristmill Software, Overland Park KS, USA, 2013 (aim.tkgristmill.com).
    • Keith, T.A.1
  • 46
    • 0347858842 scopus 로고
    • Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity
    • Bader R.F.W., MacDougall P.J., Lau C.D.H. Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity. J. Am. Chem. Soc. 1984, 106:1594.
    • (1984) J. Am. Chem. Soc. , vol.106 , pp. 1594
    • Bader, R.F.W.1    MacDougall, P.J.2    Lau, C.D.H.3
  • 48
    • 0004592759 scopus 로고
    • Characterization of C-H-O hydrogen bonds on the basis of the charge density
    • Koch U., Popelier P.L.A. Characterization of C-H-O hydrogen bonds on the basis of the charge density. J. Phys. Chem. A. 1995, 99:9747.
    • (1995) J. Phys. Chem. A. , vol.99 , pp. 9747
    • Koch, U.1    Popelier, P.L.A.2
  • 49
    • 33745789660 scopus 로고    scopus 로고
    • Cooperativity in Hydrogen-Bonded Interactions: Ab Initio and "Atoms in Molecules" Analyses
    • Ziółkowski M., Grabowski S.J., Leszczynski J. Cooperativity in Hydrogen-Bonded Interactions: Ab Initio and "Atoms in Molecules" Analyses. J. Phys. Chem. A. 2006, 110:6514.
    • (2006) J. Phys. Chem. A. , vol.110 , pp. 6514
    • Ziółkowski, M.1    Grabowski, S.J.2    Leszczynski, J.3
  • 50
    • 84985611078 scopus 로고
    • Chemical bonds without bonding electron density - does the difference electron-density analysis suffice for a description of the chemical bond?
    • Cremer D., Kraka E. Chemical bonds without bonding electron density - does the difference electron-density analysis suffice for a description of the chemical bond?. Angew. Chem. Int. Ed. Engl. 1984, 23:627.
    • (1984) Angew. Chem. Int. Ed. Engl. , vol.23 , pp. 627
    • Cremer, D.1    Kraka, E.2
  • 51
    • 0002109440 scopus 로고    scopus 로고
    • The chemical character of the intermolecular bonds of seven phases of ice as revealed by ab initio calculation of electron densities
    • Jenkins S., Morrison I. The chemical character of the intermolecular bonds of seven phases of ice as revealed by ab initio calculation of electron densities. Chem. Phys. Lett. 2000, 317:97.
    • (2000) Chem. Phys. Lett. , vol.317 , pp. 97
    • Jenkins, S.1    Morrison, I.2
  • 53
    • 0011083499 scopus 로고
    • Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
    • Reed A.E., Curtiss L.A., Weinhold F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. 1988, 88:899.
    • (1988) Chem. Rev. , vol.88 , pp. 899
    • Reed, A.E.1    Curtiss, L.A.2    Weinhold, F.3
  • 55
    • 67650463388 scopus 로고    scopus 로고
    • Energy decomposition analysis of covalent bonds and intermolecular interactions
    • Su P., Li H. Energy decomposition analysis of covalent bonds and intermolecular interactions. J. Chem. Phys. 2009, 131:014102.
    • (2009) J. Chem. Phys. , vol.131 , pp. 014102
    • Su, P.1    Li, H.2


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