-
2
-
-
0038483906
-
-
E. V. Konovalov, Yu. P. Egorov, R. V. Belinskaya, V. N. Boiko, and L. M. Yagupol'skii, Zh. Prikl. Spektrosk., 14, 484 (1971); Chem. Abstr., 75, 42673a (1971).
-
(1971)
Zh. Prikl. Spektrosk.
, vol.14
, pp. 484
-
-
Konovalov, E.V.1
Egorov, Yu.P.2
Belinskaya, R.V.3
Boiko, V.N.4
Yagupol'skii, L.M.5
-
3
-
-
85034304229
-
-
E. V. Konovalov, Yu. P. Egorov, R. V. Belinskaya, V. N. Boiko, and L. M. Yagupol'skii, Zh. Prikl. Spektrosk., 14, 484 (1971); Chem. Abstr., 75, 42673a (1971).
-
(1971)
Chem. Abstr.
, vol.75
-
-
-
4
-
-
5244338145
-
-
T. N. Pliev, Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 30, 29 (1986); Chem. Abstr., 108, 93972e (1988).
-
(1986)
Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol.
, vol.30
, pp. 29
-
-
Pliev, T.N.1
-
5
-
-
5244289073
-
-
T. N. Pliev, Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 30, 29 (1986); Chem. Abstr., 108, 93972e (1988).
-
(1988)
Chem. Abstr.
, vol.108
-
-
-
7
-
-
0000015755
-
-
S. W. Dietrich, E. C. Jorgensen, P. A. Kollman, and S. Rothenberg, J. Am. Chem. Soc., 98, 8310 (1976).
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 8310
-
-
Dietrich, S.W.1
Jorgensen, E.C.2
Kollman, P.A.3
Rothenberg, S.4
-
8
-
-
0345472964
-
-
D. Doddrell, E. Wenkert, and P. V. Demarco, J. Mol. Spectrosc., 32, 162 (1969).
-
(1969)
J. Mol. Spectrosc.
, vol.32
, pp. 162
-
-
Doddrell, D.1
Wenkert, E.2
Demarco, P.V.3
-
9
-
-
0040561483
-
-
E. Canadell, J. Catalan, and J. I. Fernandez-Alonso, Adv. Mol. Relax. Interact. Proc., 12, 265 (1978).
-
(1978)
Adv. Mol. Relax. Interact. Proc.
, vol.12
, pp. 265
-
-
Canadell, E.1
Catalan, J.2
Fernandez-Alonso, J.I.3
-
14
-
-
0842341771
-
-
M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985).
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
15
-
-
0001188328
-
-
J. E. Del Bene, W. B. Person, and K. Szczepaniak, J. Phys. Chem., 99, 10705 (1995).
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 10705
-
-
Del Bene, J.E.1
Person, W.B.2
Szczepaniak, K.3
-
16
-
-
0001042824
-
-
F. Sim, A. St.-Amant, I. Papai, and D. R. Salahub, J. Am. Chem. Soc., 114, 4391 (1992).
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 4391
-
-
Sim, F.1
St-Amant, A.2
Papai, I.3
Salahub, D.R.4
-
17
-
-
33749426657
-
-
T. Oie, I. A. Topol, and S. K. Burt, J. Phys. Chem., 98, 1121 (1994).
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 1121
-
-
Oie, T.1
Topol, I.A.2
Burt, S.K.3
-
18
-
-
33751391225
-
-
D. A. Dixon, N. Matsuzawa, and S. C. Walker, J. Phys. Chem., 96, 10740 (1992).
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 10740
-
-
Dixon, D.A.1
Matsuzawa, N.2
Walker, S.C.3
-
20
-
-
0000216001
-
-
S. H. Vosko, L. Wilk, and M. Nussair, Can. J. Phys., 58, 1200 (1980).
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nussair, M.3
-
24
-
-
33751157732
-
-
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem., 98, 11623 (1994).
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
29
-
-
0042434872
-
-
W. Koch, G. Frenking, J. Gauss, D. Cremer, and J. R. Collins, J. Am. Chem. Soc., 109, 5917 (1987).
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 5917
-
-
Koch, W.1
Frenking, G.2
Gauss, J.3
Cremer, D.4
Collins, J.R.5
-
30
-
-
0020793405
-
-
R. F. W. Bader, T. S. Slee, D. Cremer, and E. Kraka, J. Am. Chem. Soc., 105, 5061 (1983).
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 5061
-
-
Bader, R.F.W.1
Slee, T.S.2
Cremer, D.3
Kraka, E.4
-
33
-
-
0345491105
-
-
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
35
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. DeFrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian 92/DFT, Revision F, Gaussian, Inc., Pittsburgh, PA, 1993.
-
(1993)
Gaussian 92/DFT, Revision F
-
-
Frisch, M.J.1
Trucks, G.W.2
Head-Gordon, M.3
Gill, P.M.W.4
Wong, M.W.5
Foresman, J.B.6
Johnson, B.G.7
Schlegel, H.B.8
Robb, M.A.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
DeFrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
36
-
-
5244381578
-
-
R. F. W. Bader's laboratory, AIMPAC, McMaster University, Hamilton, ON L8S 4M1, Canada
-
R. F. W. Bader's laboratory, AIMPAC, McMaster University, Hamilton, ON L8S 4M1, Canada.
-
-
-
-
37
-
-
84944294119
-
-
G. Schultz, I. Hargittai, and R. Seip, Z. Naturforsch., 36a, 669 (1981).
-
(1981)
Z. Naturforsch.
, vol.36 A
, pp. 669
-
-
Schultz, G.1
Hargittai, I.2
Seip, R.3
-
38
-
-
0042403226
-
-
M. Brewster, E. Pop, M-J. Huang, and N. Bodor, J. Mol. Struct. (Theochem), 303, 25 (1994).
-
(1994)
J. Mol. Struct. (Theochem)
, vol.303
, pp. 25
-
-
Brewster, M.1
Pop, E.2
Huang, M.-J.3
Bodor, N.4
-
40
-
-
2942542478
-
-
D. J. DeFrees, B. A. Levi, S. K. Pollack, W. J. Hehre, J. S. Binkley, and J. A. Pople, J. Am. Chem. Soc., 101, 4085 (1979).
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 4085
-
-
DeFrees, D.J.1
Levi, B.A.2
Pollack, S.K.3
Hehre, W.J.4
Binkley, J.S.5
Pople, J.A.6
-
41
-
-
5244269247
-
-
note
-
The ZPVE corrections are obtained from harmonic vibrational frequencies calculated at the HF/6-31G** level and are scaled by a factor of 0.89 in accord with known overestimates at this level (see ref. 60).
-
-
-
-
42
-
-
85087193760
-
-
note
-
-1 vibration (the smallest frequency in 1d) it takes 0.06 kcal/mol.
-
-
-
-
44
-
-
84873055189
-
-
Wiley, New York
-
W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986, p. 142.
-
(1986)
Ab Initio Molecular Orbital Theory
, pp. 142
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
45
-
-
5244367611
-
-
note
-
After completion of these calculations we became aware of a recent theoretical work on the phenol-water system including some geometrical data for the phenol molecule, calculated at the MP2/6-31G** level (see ref. 61). The computed bond lengths in ref. 61 differ from ours in the third decimal only (up to two units).
-
-
-
-
46
-
-
0003690124
-
-
Oxford University Press, Oxford, UK
-
A. Domenicano and I. Hargittai, Eds., Accurate Molecular Structures, Oxford University Press, Oxford, UK, 1992.
-
(1992)
Accurate Molecular Structures
-
-
Domenicano, A.1
Hargittai, I.2
-
48
-
-
3343001853
-
-
G. Portalone, G. Schultz, A. Domenicano, and I. Hargittai, Chem. Phys. Lett., 197, 482 (1992).
-
(1992)
Chem. Phys. Lett.
, vol.197
, pp. 482
-
-
Portalone, G.1
Schultz, G.2
Domenicano, A.3
Hargittai, I.4
-
51
-
-
2742574832
-
-
C. W. Bock, M. Trachtman, and P. George, J. Mol. Struct. (Theochem), 139, 63 (1986).
-
(1986)
J. Mol. Struct. (Theochem)
, vol.139
, pp. 63
-
-
Bock, C.W.1
Trachtman, M.2
George, P.3
-
53
-
-
0011684463
-
-
I. Hargittai and M. Hargittai, Eds., VCH, New York
-
I. Hargittai, In Stereochemical Applications of Gas-Phase Electron Diffraction, Part A, I. Hargittai and M. Hargittai, Eds., VCH, New York, 1988, p. 1.
-
(1988)
Stereochemical Applications of Gas-Phase Electron Diffraction, Part A
, pp. 1
-
-
Hargittai, I.1
-
55
-
-
5244267613
-
-
I. Hargittai and M. Hargittai, Eds., VCH, New York, Chapter 7
-
A. Domenicano, In Stereochemical Applications of Gas-Phase Electron Diffraction, Part B, I. Hargittai and M. Hargittai, Eds., VCH, New York, 1988, Chapter 7.
-
(1988)
Stereochemical Applications of Gas-Phase Electron Diffraction, Part B
-
-
Domenicano, A.1
-
56
-
-
10844256940
-
-
(a) G. Gilli, F. Bellucci, V. Ferretti, and V. Bertolasi, J. Am. Chem. Soc., 111, 1023 (1989)
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 1023
-
-
Gilli, G.1
Bellucci, F.2
Ferretti, V.3
Bertolasi, V.4
-
57
-
-
0003109327
-
-
M. Hargittai and I. Hargittai, Eds., JAI Press, Greenwich, CT
-
(b) P. Gilli, V. Ferretti, V. Bertolasi, and G. Gilli, In Advances of Molecular Structure Research, M. Hargittai and I. Hargittai, Eds., JAI Press, Greenwich, CT, 1996, Vol. 2, pp. 67-102.
-
(1996)
Advances of Molecular Structure Research
, vol.2
, pp. 67-102
-
-
Gilli, P.1
Ferretti, V.2
Bertolasi, V.3
Gilli, G.4
-
61
-
-
5244370181
-
-
Z. B. Maksic, Ed., Springer-Verlag, Berlin
-
K. B. Wiberg, In Theoretical Models of Chemical Bonding, Part 1, Z. B. Maksic, Ed., Springer-Verlag, Berlin, 1990, p. 255.
-
(1990)
Theoretical Models of Chemical Bonding, Part 1
, pp. 255
-
-
Wiberg, K.B.1
-
62
-
-
85087188700
-
-
note
-
2ρ values for the BCP of the C - F bonds obtained at the HF/6-31G** level are in the range 0.20-0.28 a.u.
-
-
-
-
63
-
-
0001287359
-
-
G. I. Csonka, N. Ann, J. Ángyán, and I. G. Csizmadia, Chem. Phys. Lett., 245, 129 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.245
, pp. 129
-
-
Csonka, G.I.1
Ann, N.2
Ángyán, J.3
Csizmadia, I.G.4
-
64
-
-
84986492432
-
-
R. F. Hout, B. A. Levi, and W. J. Hehre, J. Comput. Chem., 3, 234 (1982).
-
(1982)
J. Comput. Chem.
, vol.3
, pp. 234
-
-
Hout, R.F.1
Levi, B.A.2
Hehre, W.J.3
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