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See, for example, I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London, 1976; T. A. Albright, J. K. Burdett, M.-H. Whangbo, Orbital Interactions in Chemistry, Wiley-Interscience, New York, 1985; A. Rauk, Orbital Interaction Theory of Organic Chemistry, Wiley-Interscience, New York, 1994.
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Wiley-Inter science, New York
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See, for example, I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London, 1976; T. A. Albright, J. K. Burdett, M.-H. Whangbo, Orbital Interactions in Chemistry, Wiley-Interscience, New York, 1985; A. Rauk, Orbital Interaction Theory of Organic Chemistry, Wiley-Interscience, New York, 1994.
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Albright, T.A.1
Burdett, J.K.2
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Wiley-Inter science, New York
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See, for example, I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London, 1976; T. A. Albright, J. K. Burdett, M.-H. Whangbo, Orbital Interactions in Chemistry, Wiley-Interscience, New York, 1985; A. Rauk, Orbital Interaction Theory of Organic Chemistry, Wiley-Interscience, New York, 1994.
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9
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see, for example, M. J. S. Dewar, R. C. Dougherty, , Plenum, New York
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Much of the early development of perturbative molecular orbital (PMO) concepts can be credited to M. J. S. Dewar (see, for example, M. J. S. Dewar, R. C. Dougherty, The PMO Theory of Organic Chemistry, Plenum, New York, 1975).
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(Eds.: K. B. Lipkowitz, D. B. Boyd), Wiley-VCH, New York
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F. M. Bickelhaupt, E. J. Baerends in Reviews in Computational Chemistry, Vol. 15 (Eds.: K. B. Lipkowitz, D. B. Boyd), Wiley-VCH, New York, 2000, pp. 1-86.
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G. te Velde, F. M. Bickelhaupt, S. J. A. van Gisbergen, C. Fonseca Guerra, E. J. Baerends, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931.
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A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899 (particularly Section IV.B); F. Weinhold, J. E. Carpenter, J. Mol. Struct. (Theochem) 1988, 165, 189.
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See, for example, N. S. Golubev, I. G. Shenderovich, S. N. Smirnov, G. S. Denisov, H.-H. Limbach, Chem. Eur. J. 1999, 5, 492; G. Cornilescu, J.-S. Hu, A. Bax, J. Am. Chem. Soc. 1999,121, 1601; E. D. Isaacs, A. Shulkla, P. M. Platzman, D. R. Hamann, B. Barbiellini, C. A. Tulk, Phys. Rev. Lett. 1999, 82, 600; W. H. Thompson, J. T. Hynes, J. Am. Chem. Soc. 2000, 122, 6278; A. van der Vaart, K. M. Merz, Jr., J. Chem. Phys. 2002, 116, 7380.
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Golubev, N.S.1
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Smirnov, S.N.3
Denisov, G.S.4
Limbach, H.-H.5
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21
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0141750213
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See, for example, N. S. Golubev, I. G. Shenderovich, S. N. Smirnov, G. S. Denisov, H.-H. Limbach, Chem. Eur. J. 1999, 5, 492; G. Cornilescu, J.-S. Hu, A. Bax, J. Am. Chem. Soc. 1999,121, 1601; E. D. Isaacs, A. Shulkla, P. M. Platzman, D. R. Hamann, B. Barbiellini, C. A. Tulk, Phys. Rev. Lett. 1999, 82, 600; W. H. Thompson, J. T. Hynes, J. Am. Chem. Soc. 2000, 122, 6278; A. van der Vaart, K. M. Merz, Jr., J. Chem. Phys. 2002, 116, 7380.
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See, for example, N. S. Golubev, I. G. Shenderovich, S. N. Smirnov, G. S. Denisov, H.-H. Limbach, Chem. Eur. J. 1999, 5, 492; G. Cornilescu, J.-S. Hu, A. Bax, J. Am. Chem. Soc. 1999,121, 1601; E. D. Isaacs, A. Shulkla, P. M. Platzman, D. R. Hamann, B. Barbiellini, C. A. Tulk, Phys. Rev. Lett. 1999, 82, 600; W. H. Thompson, J. T. Hynes, J. Am. Chem. Soc. 2000, 122, 6278; A. van der Vaart, K. M. Merz, Jr., J. Chem. Phys. 2002, 116, 7380.
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Isaacs, E.D.1
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Hamann, D.R.4
Barbiellini, B.5
Tulk, C.A.6
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23
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0034608960
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See, for example, N. S. Golubev, I. G. Shenderovich, S. N. Smirnov, G. S. Denisov, H.-H. Limbach, Chem. Eur. J. 1999, 5, 492; G. Cornilescu, J.-S. Hu, A. Bax, J. Am. Chem. Soc. 1999,121, 1601; E. D. Isaacs, A. Shulkla, P. M. Platzman, D. R. Hamann, B. Barbiellini, C. A. Tulk, Phys. Rev. Lett. 1999, 82, 600; W. H. Thompson, J. T. Hynes, J. Am. Chem. Soc. 2000, 122, 6278; A. van der Vaart, K. M. Merz, Jr., J. Chem. Phys. 2002, 116, 7380.
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J. Am. Chem. Soc.
, vol.122
, pp. 6278
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Thompson, W.H.1
Hynes, J.T.2
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24
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0036573285
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See, for example, N. S. Golubev, I. G. Shenderovich, S. N. Smirnov, G. S. Denisov, H.-H. Limbach, Chem. Eur. J. 1999, 5, 492; G. Cornilescu, J.-S. Hu, A. Bax, J. Am. Chem. Soc. 1999,121, 1601; E. D. Isaacs, A. Shulkla, P. M. Platzman, D. R. Hamann, B. Barbiellini, C. A. Tulk, Phys. Rev. Lett. 1999, 82, 600; W. H. Thompson, J. T. Hynes, J. Am. Chem. Soc. 2000, 122, 6278; A. van der Vaart, K. M. Merz, Jr., J. Chem. Phys. 2002, 116, 7380.
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J. Chem. Phys.
, vol.116
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Van der Vaart, A.1
Merz K.M., Jr.2
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25
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0039164835
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C. T. Corcoran, F. Weinhold, J. Chem. Phys. 1980, 72, 2866; For the general hyperconjugative picture of ethane-type barriers and its relationship to previous work, see T. K. Brunck, F. Weinhold, J. Am. Chem. Soc. 1979, 101, 1700; After development of the NBO method (cf. refs. [26], [21]), the hyperconjugative picture was given quantitative ab initio confirmation by A. E. Reed, F. Weinhold, Isr. J. Chem. 1991, 31, 277.
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J. Chem. Phys.
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Corcoran, C.T.1
Weinhold, F.2
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26
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33845560514
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C. T. Corcoran, F. Weinhold, J. Chem. Phys. 1980, 72, 2866; For the general hyperconjugative picture of ethane-type barriers and its relationship to previous work, see T. K. Brunck, F. Weinhold, J. Am. Chem. Soc. 1979, 101, 1700; After development of the NBO method (cf. refs. [26], [21]), the hyperconjugative picture was given quantitative ab initio confirmation by A. E. Reed, F. Weinhold, Isr. J. Chem. 1991, 31, 277.
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J. Am. Chem. Soc.
, vol.101
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Brunck, T.K.1
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27
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85005722995
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C. T. Corcoran, F. Weinhold, J. Chem. Phys. 1980, 72, 2866; For the general hyperconjugative picture of ethane-type barriers and its relationship to previous work, see T. K. Brunck, F. Weinhold, J. Am. Chem. Soc. 1979, 101, 1700; After development of the NBO method (cf. refs. [26], [21]), the hyperconjugative picture was given quantitative ab initio confirmation by A. E. Reed, F. Weinhold, Isr. J. Chem. 1991, 31, 277.
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Isr. J. Chem.
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, pp. 277
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Weinhold, F.2
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0004107550
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This follows immediately from the elementary theorem (see, for example, I. N. Levine, Quantum Chemistry, 5th ed., Prentice-Hall, Upper Saddle River, NJ, 2000, pp. 167-168) that the eigenfunctions of any Hermitian operator are (or can be taken) orthogonal.
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Levine, I.N.1
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30
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0141750214
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-
note
-
ab*. The quoted numerical values are for RHF/6-31G*PNBOs (pre-orthogonal NBOs), but any reasonable conjecture for the bond orbital forms leads to similar estimates.
-
-
-
-
32
-
-
0141861784
-
-
note
-
b*), as in methylamine.
-
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34
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0000503224
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J. K. Badenhoop, F. Weinhold, J. Chem. Phys. 1997, 107, 5406, 5422; J. K. Badenhoop, F. Weinhold, Int. J. Quantum Chem. 1999, 72, 269.
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Weinhold, F.2
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35
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0000011954
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J. K. Badenhoop, F. Weinhold, J. Chem. Phys. 1997, 107, 5406, 5422; J. K. Badenhoop, F. Weinhold, Int. J. Quantum Chem. 1999, 72, 269.
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Weinhold, F.2
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0141527100
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E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison
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NBO 5.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison 2001; b) For a comprehensive bibliography of NBO-based methods and recent applications, see http://www.chem.wisc.edu/~nbo5.
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NBO 5.0
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37
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0141750212
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NBO 5.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison 2001; b) For a comprehensive bibliography of NBO-based methods and recent applications, see http://www.chem.wisc.edu/~nbo5.
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38
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0001510404
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R. F. W. Bader, J. R. Cheeseman, K. E. Laidig, K. B. Wiberg, C. Breneman, J. Am. Chem. Soc. 1990, 112, 6530.
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Breneman, C.5
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39
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0141638184
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note
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Pauli (and other "components") are varying by many times the flexing energy difference itself, an unmistakable sign of unphysical cause/effect dependencies in their analysis.
-
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41
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0000624732
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and references therein
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O. J. Sovers, C. W. Kern, R. M. Pitzer, M. Karplus, J. Chem. Phys. 1968, 49, 2592, and references therein.
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42
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0000097150
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Natural bond orbital methods
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F. Weinhold, (Eds.: P. von R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner), Wiley, Chichester. For further information on (P)NBO overlap images, see the NBO-View link of the NBO 5.0 website, ref. [21b]
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"Natural Bond Orbital Methods": F. Weinhold in Encyclopedia of Computational Chemistry, Vol. 3 (Eds.: P. von R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner), Wiley, Chichester, 1998, pp. 1792-1811. For further information on (P)NBO overlap images, see the NBO-View link of the NBO 5.0 website, ref. [21b].
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Encyclopedia of Computational Chemistry, Vol. 3
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44
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0003325944
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The anomeric effect and associated stereoelectronic effects
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P. Petillo, L. Lerner
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As illustrative examples, see "The Anomeric Effect and Associated Stereoelectronic Effects": P. Petillo, L. Lerner, ACS Symp. Ser. 1993, 539; "Hyperconjugation": C.J. Cramer in Encyclopedia of Computational Chemistry, Vol. 2 (Eds.: P. von R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner), Wiley, Chichester, 1998, pp. 1294-1298; L. E. Bretscher, C. L. Jenkins, K. M. Taylor, M. L. DeRider, R. T. Raines, J. Am. Chem. Soc. 2001, 123, 777.
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45
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0007667583
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Hyperconjugation
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C.J. Cramer, (Eds.: P. von R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner), Wiley, Chichester
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As illustrative examples, see "The Anomeric Effect and Associated Stereoelectronic Effects": P. Petillo, L. Lerner, ACS Symp. Ser. 1993, 539; "Hyperconjugation": C.J. Cramer in Encyclopedia of Computational Chemistry, Vol. 2 (Eds.: P. von R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner), Wiley, Chichester, 1998, pp. 1294-1298; L. E. Bretscher, C. L. Jenkins, K. M. Taylor, M. L. DeRider, R. T. Raines, J. Am. Chem. Soc. 2001, 123, 777.
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46
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As illustrative examples, see "The Anomeric Effect and Associated Stereoelectronic Effects": P. Petillo, L. Lerner, ACS Symp. Ser. 1993, 539; "Hyperconjugation": C.J. Cramer in Encyclopedia of Computational Chemistry, Vol. 2 (Eds.: P. von R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner), Wiley, Chichester, 1998, pp. 1294-1298; L. E. Bretscher, C. L. Jenkins, K. M. Taylor, M. L. DeRider, R. T. Raines, J. Am. Chem. Soc. 2001, 123, 777.
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Bretscher, L.E.1
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DeRider, M.L.4
Raines, R.T.5
|