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1
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84874270314
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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.
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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.
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Quane, D.1
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2
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85066526316
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For samples and further discussion of current "textbook definitions" of H-bonding, see Refs. [8, 9].
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For samples and further discussion of current "textbook definitions" of H-bonding, see Refs. [8, 9]
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-
-
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3
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85066552240
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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."
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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."
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-
-
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4
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0003505419
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(compilers), 2ed nd ed Royal Society of Chemistry, Cambridge, UK, The H-bond definition from 1997
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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 (
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IUPAC Compendium of Chemical Terminology
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McNaught, A.D.1
Wilkinson, A.2
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5
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85066584530
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accessed April 16, 2014) is essentially identical to Pauling's 1931 definition
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http://goldbook.iupac.org/H02899.html; accessed April 16, 2014) is essentially identical to Pauling's 1931 definition:
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-
-
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8
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79960884684
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For a full account of the IUPAC deliberations, see
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For a full account of the IUPAC deliberations, see, E. Arunan, et al., Pure Appl. Chem. 2011, 83, 1619-1636.
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9
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79960880477
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E. Arunan, et al., Pure Appl. Chem. 2011, 83, 1637-1641.
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Arunan, E.1
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14
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0011083499
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A. E. Reed, et al., Chem. Rev. 1988, 88, 899-926.
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Reed, A.E.1
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16
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85066554632
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NBO 6.0. E. D. Glendening, et al., Theoretical Chemistry Institute, University of Wisconsin, Madison WI, 2013
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NBO 6.0. E. D. Glendening, et al., Theoretical Chemistry Institute, University of Wisconsin, Madison WI, 2013;
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-
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17
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84877689495
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NBO 6.0: Natural Bond Orbital Analysis Program
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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.
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Glendening, E.D.1
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22
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G. Gilli, et al., J. Am. Chem. Soc. 1989, 111, 1023-1028.
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Gilli, G.1
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25
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28244441336
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-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.
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Xantheas, S.S.1
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27
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33847088301
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As representative examples, see
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As representative examples, see, H. Umeyama, K. Morokuma, J. Am. Chem. Soc. 1977, 99, 1316-1332;
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R. Z. Khaliulin, R. Lochan, E. Cobar, A. T. Bell, M. Head-Gordon, J. Phys. Chem. A 2007, 111, 8753-8765.
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