메뉴 건너뛰기




Volumn 114, Issue 22, 2010, Pages 6438-6443

Novel halogen-bonded complexes H3NBH3 • • •xY (XY ) ClF, ClCl, BrF, BrCl, and BrBr): Partially covalent character

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS IN MOLECULES; CCSD; COVALENT CHARACTER; ELECTRON DONORS; H-BONDS; HALOGEN BONDS; NATURAL BOND ORBITAL; QUANTUM CHEMICAL CALCULATIONS; RED SHIFT;

EID: 77953151149     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp101732c     Document Type: Article
Times cited : (36)

References (47)
  • 2
    • 0033549792 scopus 로고    scopus 로고
    • Resolution of Racemic 1,2-Dibromohexafluoropropane through Halogen-Bonded Supramolecular Helices
    • Farina, A.; Meille, S. V.; Messina, M. T.; Metrangolo, P.; Resnati, G. Resolution of Racemic 1,2-Dibromohexafluoropropane through Halogen-Bonded Supramolecular Helices Angew. Chem., Int. Ed. 1999, 38, 2433-2436
    • (1999) Angew. Chem., Int. Ed. , vol.38 , pp. 2433-2436
    • Farina, A.1    Meille, S.V.2    Messina, M.T.3    Metrangolo, P.4    Resnati, G.5
  • 6
    • 34547508202 scopus 로고    scopus 로고
    • Directing macromolecular conformation through halogen bonds
    • Voth, A. R.; Hays, F. A.; Ho, P. S. Directing Macromolecular Conformation through Halogen Bonds Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 6188-6193
    • (2007) Proc. Natl. Acad. Sci. U.S.A. , vol.104 , pp. 6188-6193
    • Voth, A.R.1    Hays, F.A.2    Ho, P.S.3
  • 7
    • 0042377577 scopus 로고    scopus 로고
    • The intermolecular interaction in the charge-transfer complexes between amines and halogens: A theoretical characterization of the trends in halogen bonding
    • Karpfen, A. The Intermolecular Interaction in the Charge-Transfer Complexes between Amines and Halogens: A Theoretical Characterization of the Trends in Halogen Bonding Theor. Chem. Acc. 2003, 110, 1-9
    • (2003) Theor. Chem. Acc. , vol.110 , pp. 1-9
    • Karpfen, A.1
  • 11
    • 35348945340 scopus 로고    scopus 로고
    • σ-hole bonding and hydrogen bonding: Competitive interactions
    • Politzer, P.; Murray, J. S.; Lane, P. σ-Hole Bonding and Hydrogen Bonding: Competitive Interactions Int. J. Quantum Chem. 2007, 107, 3046-3052
    • (2007) Int. J. Quantum Chem. , vol.107 , pp. 3046-3052
    • Politzer, P.1    Murray, J.S.2    Lane, P.3
  • 12
    • 20444479110 scopus 로고    scopus 로고
    • Halogen bonding based recognition processes: A world parallel to hydrogen bonding
    • Metrangolo, P.; Neukirch, H.; Pilati, T.; Resnati, G. Halogen Bonding Based Recognition Processes: A World Parallel to Hydrogen Bonding Acc. Chem. Res. 2005, 38, 386-395
    • (2005) Acc. Chem. Res. , vol.38 , pp. 386-395
    • Metrangolo, P.1    Neukirch, H.2    Pilati, T.3    Resnati, G.4
  • 13
    • 0000237775 scopus 로고
    • Infrared matrix isolation studies of the 1:1 Complexes of ClF with nitrogen bases in argon and nitrogen matrices
    • Machara, N. P.; Ault, B. S. Infrared Matrix Isolation Studies of the 1:1 Complexes of ClF with Nitrogen Bases in Argon and Nitrogen Matrices J. Phys. Chem. 1988, 92, 2439-2442
    • (1988) J. Phys. Chem. , vol.92 , pp. 2439-2442
    • MacHara, N.P.1    Ault, B.S.2
  • 15
    • 0034655703 scopus 로고    scopus 로고
    • An investigation of the gas-phase complex of water and iodine monochloride by microwave spectroscopy: Geometry, binding strength and electron redistribution
    • Davey, J. B.; Legon, A. C.; Waclawik, E. R. An Investigation of the Gas-Phase Complex of Water and Iodine Monochloride by Microwave Spectroscopy: Geometry, Binding Strength and Electron Redistribution Phys. Chem. Chem. Phys. 2000, 2, 1659-1665
    • (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 1659-1665
    • Davey, J.B.1    Legon, A.C.2    Waclawik, E.R.3
  • 16
    • 0031674625 scopus 로고    scopus 로고
    • Angular geometries of complexes containing the oclf linkage: Rotational spectrum of formaldehydechlorine monofluoride
    • Cooke, S. A.; Corletti, G. K.; Evans, C. M.; Legon, A. C. Angular Geometries of Complexes Containing the OClF Linkage: Rotational Spectrum of Formaldehydechlorine Monofluoride J. Chem. Phys. 1998, 108, 39-45
    • (1998) J. Chem. Phys. , vol.108 , pp. 39-45
    • Cooke, S.A.1    Corletti, G.K.2    Evans, C.M.3    Legon, A.C.4
  • 18
    • 0036140580 scopus 로고    scopus 로고
    • σ- σ bond as dihydrogen bond acceptor: Some theoretical observations and predictions
    • σ- σ Bond as Dihydrogen Bond Acceptor: Some Theoretical Observations and Predictions J. Chem. Phys. 2002, 116, 25-32
    • (2002) J. Chem. Phys. , vol.116 , pp. 25-32
    • Li, J.1    Zhao, F.2    Jing, F.3
  • 19
    • 34249333803 scopus 로고    scopus 로고
    • Theoretical study of NHHB blue-shifted dihydrogen bond
    • Yang, Y.; Zhang, W. Theoretical Study of NHHB Blue-Shifted Dihydrogen Bond J. Mol. Struct.: THEOCHEM 2007, 814, 113-117
    • (2007) J. Mol. Struct.: THEOCHEM , vol.814 , pp. 113-117
    • Yang, Y.1    Zhang, W.2
  • 22
    • 3142742514 scopus 로고    scopus 로고
    • Quest for IR-pumped reactions in dihydrogen-bonded complexes
    • Marincean, S.; Jackson, J. E. Quest for IR-Pumped Reactions in Dihydrogen-Bonded Complexes J. Phys. Chem. A 2004, 108, 5521-5526
    • (2004) J. Phys. Chem. A , vol.108 , pp. 5521-5526
    • Marincean, S.1    Jackson, J.E.2
  • 24
    • 1242316216 scopus 로고    scopus 로고
    • Strong dihydrogen bonds ab initio and atoms in molecules study
    • Grabowski, S. J.; Robinson, T. L.; Leszczynski, J. Strong Dihydrogen Bonds Ab Initio and Atoms in Molecules Study Chem. Phys. Lett. 2004, 386, 44-48
    • (2004) Chem. Phys. Lett. , vol.386 , pp. 44-48
    • Grabowski, S.J.1    Robinson, T.L.2    Leszczynski, J.3
  • 25
    • 0035385141 scopus 로고    scopus 로고
    • Dihydrogen bonding: Structures, energetics, and dynamics
    • Custelcean, R.; Jackson, J. E. Dihydrogen Bonding: Structures, Energetics, and Dynamics Chem. Rev. 2001, 101, 1963-1980
    • (2001) Chem. Rev. , vol.101 , pp. 1963-1980
    • Custelcean, R.1    Jackson, J.E.2
  • 26
    • 66649093029 scopus 로고    scopus 로고
    • Prediction and characterization of the HMgHLiX (X = H, OH, F, CCH, CN, and NC) complexes: A lithiumhydride lithium bond
    • Li, Q. Z.; Wang, Y. F.; Li, W. Z.; Cheng, J. B.; Gong, B. A.; Sun, J. Z. Prediction and Characterization of the HMgHLiX (X = H, OH, F, CCH, CN, and NC) Complexes: A LithiumHydride Lithium Bond Phys. Chem. Chem. Phys. 2009, 11, 2402-2407
    • (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 2402-2407
    • Li, Q.Z.1    Wang, Y.F.2    Li, W.Z.3    Cheng, J.B.4    Gong, B.A.5    Sun, J.Z.6
  • 27
    • 84987058893 scopus 로고
    • A semi-empirical MO theory for ionization potentials and electron affinities
    • Pople, J. A.; Seeger, R.; Krishnan, R. A Semi-Empirical MO Theory for Ionization Potentials and Electron Affinities Int. J. Quantum Chem. 1977, 11, 149-161
    • (1977) Int. J. Quantum Chem. , vol.11 , pp. 149-161
    • Pople, J.A.1    Seeger, R.2    Krishnan, R.3
  • 28
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
    • Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
    • Dunning Jr., T.H.1
  • 29
    • 3843146349 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
    • Woon, D. E.; Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. III. The Atoms Aluminum through Argon J. Chem. Phys. 1993, 98, 1358-1371
    • (1993) J. Chem. Phys. , vol.98 , pp. 1358-1371
    • Woon, D.E.1    Dunning Jr., T.H.2
  • 30
    • 84890021933 scopus 로고
    • The calculations of small molecular interaction by the difference of separate total energies - Some procedures with reduced error
    • Boys, S. F.; Bernardi, F. The Calculations of Small Molecular Interaction by the Difference of Separate Total Energies - Some Procedures with Reduced Error Mol. Phys. 1970, 19, 553-566
    • (1970) Mol. Phys. , vol.19 , pp. 553-566
    • Boys, S.F.1    Bernardi, F.2
  • 32
    • 4243272445 scopus 로고    scopus 로고
    • University of Applied Sciences, Bielefeld, Germany.
    • Biegler-König, F. AIM2000; University of Applied Sciences, Bielefeld, Germany, 2000.
    • (2000) AIM2000
    • Biegler-König, F.1
  • 34
    • 33845554708 scopus 로고
    • Crystallographic evidence for the existence of C-HO, C-HN, and C-HCl hydrogen bonds
    • Taylor, R.; Kennard, O. Crystallographic Evidence for the Existence of C-HO, C-HN, and C-HCl Hydrogen Bonds J. Am. Chem. Soc. 1982, 104, 5063-5070
    • (1982) J. Am. Chem. Soc. , vol.104 , pp. 5063-5070
    • Taylor, R.1    Kennard, O.2
  • 35
    • 0000156323 scopus 로고    scopus 로고
    • Representation of condensed phase properties in terms of molecular surface electrostatic potentials
    • Politzer, P.; Murray, J. S. Representation of Condensed Phase Properties in Terms of Molecular Surface Electrostatic Potentials Trends Chem. Phys. 1999, 7, 157-168
    • (1999) Trends Chem. Phys. , vol.7 , pp. 157-168
    • Politzer, P.1    Murray, J.S.2
  • 36
    • 36249011497 scopus 로고    scopus 로고
    • Theoretical characterization of the trends in halogen bonding
    • Karpfen, A. Theoretical Characterization of the Trends in Halogen Bonding Struct. Bonding (Berlin) 2008, 126, 1-15
    • (2008) Struct. Bonding (Berlin) , vol.126 , pp. 1-15
    • Karpfen, A.1
  • 38
    • 0034226354 scopus 로고    scopus 로고
    • 2: An ab initio study on the intermolecular interaction
    • 2: An ab Initio Study on the Intermolecular Interaction J. Phys. Chem. A 2000, 104, 6871-6879
    • (2000) J. Phys. Chem. A , vol.104 , pp. 6871-6879
    • Karpfen, A.1
  • 39
    • 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. Halogen Bonding and the Design of New Materials: Organic Bromides, Chlorides and Perhaps Even Fluorides as Donors J. Mol. Model. 2007, 13, 643-650
    • (2007) J. Mol. Model. , vol.13 , pp. 643-650
    • Politzer, P.1    Murray, J.S.2    Concha, M.C.3
  • 40
    • 67650463388 scopus 로고    scopus 로고
    • Energy decomposition analysis of covalent bonds and intermolecular interactions
    • 014102
    • Su, P. F.; Li, H. Energy Decomposition Analysis of Covalent Bonds and Intermolecular Interactions J. Chem. Phys. 2009, 131 014102
    • (2009) J. Chem. Phys. , vol.131
    • Su, P.F.1    Li, H.2
  • 41
    • 0035969760 scopus 로고    scopus 로고
    • Ab initio calculations on conventional and unconventional hydrogen bonds-study of the hydrogen bond strength
    • Grabowski, S. J. Ab Initio Calculations on Conventional and Unconventional Hydrogen Bonds-Study of the Hydrogen Bond Strength J. Phys. Chem. A 2001, 105, 10739-10746
    • (2001) J. Phys. Chem. A , vol.105 , pp. 10739-10746
    • Grabowski, S.J.1
  • 42
    • 0032549195 scopus 로고    scopus 로고
    • Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
    • Espinosa, E.; Molins, E.; Lecomte, C. Hydrogen Bond Strengths Revealed by Topological Analyses of Experimentally Observed Electron Densities Chem. Phys. Lett. 1998, 285, 170-173
    • (1998) Chem. Phys. Lett. , vol.285 , pp. 170-173
    • Espinosa, E.1    Molins, E.2    Lecomte, C.3
  • 43
    • 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, 9747-9754
    • (1995) J. Phys. Chem. A , vol.99 , pp. 9747-9754
    • Koch, U.1    Popelier, P.L.A.2
  • 44
    • 10844275556 scopus 로고    scopus 로고
    • Properties of the C-HH dihydrogen bond: An ab initio and topological analysis
    • Lipkowski, P.; Grabowski, S. J.; Robinson, T. L.; Leszczynski, J. Properties of the C-HH Dihydrogen Bond: An ab Initio and Topological Analysis J. Phys. Chem. A 2004, 108, 10865-10872
    • (2004) J. Phys. Chem. A , vol.108 , pp. 10865-10872
    • Lipkowski, P.1    Grabowski, S.J.2    Robinson, T.L.3    Leszczynski, J.4
  • 45
    • 0034722991 scopus 로고    scopus 로고
    • The chemical nature of hydrogen bonding in proteins via NMR: J-couplings, chemical shifts, and AIM theory
    • Arnold, W. D.; Oldfield, E. The Chemical Nature of Hydrogen Bonding in Proteins via NMR: J-Couplings, Chemical Shifts, and AIM Theory J. Am. Chem. Soc. 2000, 122, 12835-12841
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 12835-12841
    • Arnold, W.D.1    Oldfield, E.2
  • 46
    • 0345401784 scopus 로고
    • A quantum theory of molecular structure and its applications
    • Bader, R. F. W. A Quantum Theory of Molecular Structure and its Applications Chem. Rev. 1991, 91, 893-928
    • (1991) Chem. Rev. , vol.91 , pp. 893-928
    • Bader, R.F.W.1
  • 47
    • 0034669695 scopus 로고    scopus 로고
    • Behavior of ylides containing N, O, and C atoms as hydrogen-bond acceptors
    • Rozas, I.; Alkorta, I.; Elguero, J. Behavior of Ylides Containing N, O, and C Atoms as Hydrogen-Bond Acceptors J. Am. Chem. Soc. 2000, 122, 11154-11161
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 11154-11161
    • Rozas, I.1    Alkorta, I.2    Elguero, J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.