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Volumn 53, Issue 42, 2014, Pages 11214-11217

Anti-Electrostatic Hydrogen Bonds

Author keywords

bond theory; computational chemistry; hydrogen bonds; natural bond orbitals; resonance

Indexed keywords

CHARGE TRANSFER; CHEMICAL BONDS; COMPLEXATION; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; ELECTROSTATIC DEVICES; ELECTROSTATIC FORCE; ELECTROSTATICS; IONS; POSITIVE IONS; RESONANCE;

EID: 84941132621     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201405812     Document Type: Article
Times cited : (174)

References (35)
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    • Lewis's early suggestion of the "bivalent" character in H-bonding was variously supported by Coulson, Pimentel, Herzberg, Rataczak, Kutzelnigg, and other quantum theorists, but Pauling's contrary "ionic" picture was adopted by most textbook writers.
    • D. Quane, Bull. Hist. Chem. 1990, 7, 3-13; Lewis's early suggestion of the "bivalent" character in H-bonding was variously supported by Coulson, Pimentel, Herzberg, Rataczak, Kutzelnigg, and other quantum theorists, but Pauling's contrary "ionic" picture was adopted by most textbook writers.
    • (1990) Bull. Hist. Chem. , vol.7 , pp. 3-13
    • Quane, D.1
  • 2
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    • For samples and further discussion of current "textbook definitions" of H-bonding, see Refs. [8, 9].
    • For samples and further discussion of current "textbook definitions" of H-bonding, see Refs. [8, 9]
  • 3
    • 85066552240 scopus 로고    scopus 로고
    • The current Wikipedia entry for "hydrogen bond" (accessed April 16, 2014) includes firm statements such as: "The hydrogen bond is the electromagnetic attractive interaction between polar molecules... it is not a true bond but a particularly strong dipole-dipole attraction, and should not be confused with a covalent bond."
    • The current Wikipedia entry for "hydrogen bond" (accessed April 16, 2014) includes firm statements such as: "The hydrogen bond is the electromagnetic attractive interaction between polar molecules... it is not a true bond but a particularly strong dipole-dipole attraction, and should not be confused with a covalent bond."
  • 4
    • 0003505419 scopus 로고    scopus 로고
    • (compilers), 2ed nd ed Royal Society of Chemistry, Cambridge, UK, The H-bond definition from 1997
    • A. D. McNaught, A. Wilkinson, (compilers) IUPAC Compendium of Chemical Terminology, 2ed nd ed Royal Society of Chemistry, Cambridge, UK, 1997. The H-bond definition from 1997 (
    • (1997) IUPAC Compendium of Chemical Terminology
    • McNaught, A.D.1    Wilkinson, A.2
  • 5
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    • accessed April 16, 2014) is essentially identical to Pauling's 1931 definition
    • http://goldbook.iupac.org/H02899.html; accessed April 16, 2014) is essentially identical to Pauling's 1931 definition:
  • 8
    • 79960884684 scopus 로고    scopus 로고
    • For a full account of the IUPAC deliberations, see
    • For a full account of the IUPAC deliberations, see, E. Arunan, et al., Pure Appl. Chem. 2011, 83, 1619-1636.
    • (2011) Pure Appl. Chem. , vol.83 , pp. 1619-1636
    • Arunan, E.1
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    • A. E. Reed, et al., Chem. Rev. 1988, 88, 899-926.
    • (1988) Chem. Rev. , vol.88 , pp. 899-926
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    • NBO 6.0. E. D. Glendening, et al., Theoretical Chemistry Institute, University of Wisconsin, Madison WI, 2013
    • NBO 6.0. E. D. Glendening, et al., Theoretical Chemistry Institute, University of Wisconsin, Madison WI, 2013;
  • 17
    • 84877689495 scopus 로고    scopus 로고
    • NBO 6.0: Natural Bond Orbital Analysis Program
    • E. D. Glendening, et al., NBO 6.0: Natural Bond Orbital Analysis Program, J. Comput. Chem. 2013, 34, 1429-1437; http://nbo6.chem.wisc.edu.
    • (2013) J. Comput. Chem. , vol.34 , pp. 1429-1437
    • Glendening, E.D.1
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    • et al.
    • G. Gilli, et al., J. Am. Chem. Soc. 1989, 111, 1023-1028.
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 1023-1028
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    • 28244441336 scopus 로고    scopus 로고
    • -1 at the key stationary points HB2 and TS1, respectively) are insignificant compared to computed well depth. Note that thorough convergence studies of H-bonded clusters (e.g., and references therein) have indicated that the CP procedure often tends to degrade (rather than "correct") direct results from the well-balanced aug-cc-pVTZ Dunning-style basis, as used elsewhere in this work.
    • -1 at the key stationary points HB2 and TS1, respectively) are insignificant compared to computed well depth. Note that thorough convergence studies of H-bonded clusters (e.g., S. S. Xantheas, J. Chem. Phys. 1996, 104, 8821-8824, and references therein) have indicated that the CP procedure often tends to degrade (rather than "correct") direct results from the well-balanced aug-cc-pVTZ Dunning-style basis, as used elsewhere in this work.
    • (1996) J. Chem. Phys. , vol.104 , pp. 8821-8824
    • Xantheas, S.S.1
  • 26
  • 27
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    • As representative examples, see
    • As representative examples, see, H. Umeyama, K. Morokuma, J. Am. Chem. Soc. 1977, 99, 1316-1332;
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 1316-1332
    • Umeyama, H.1    Morokuma, K.2
  • 35
    • 1542382736 scopus 로고    scopus 로고
    • Angew. Chem. 2003, 115, 4320-4326.
    • (2003) Angew. Chem. , vol.115 , pp. 4320-4326


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