-
4
-
-
33645920129
-
-
The E/Z designation can also be found in the literature.
-
The E/Z designation can also be found in the literature.
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5
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33645902677
-
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note
-
The author is aware that the location of hydrogen atoms from X-ray data is often difficult and that in any case the precision would have been insufficient for the purposes of this investigation. These details and the results on anti-hydrogen bonds (and similar interactions presented here and elsewhere) emphasize the importance and diagnostic value of these computational studies.
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14
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0004133516
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-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Peng, C.Y.16
Ayala, P.Y.17
Chen, W.18
Wong, M.W.19
Andres, J.L.20
Replogle, E.S.21
Gomperts, R.22
Martin, R.L.23
Fox, D.J.24
Binkley, J.S.25
Defrees, D.J.26
Baker, J.27
Stewart, J.P.28
Head-Gordon, M.29
Gonzalez, C.30
Pople, J.A.31
more..
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15
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0004133516
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Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
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Gaussian 98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Gonzalez, C.49
Challacombe, M.50
Gill, P.M.W.51
Johnson, B.52
Chen, W.53
Wong, M.W.54
Andres, J.L.55
Gonzalez, C.56
Head-Gordon, M.57
Replogle, E.S.58
Pople, J.A.59
more..
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16
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84986513726
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Biegler-Koenig, F. W.; Bader, R. F. W.; Tang, T.-H. J. Comput. Chem. 1982, 3, 317.
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Biegler-Koenig, F.W.1
Bader, R.F.W.2
Tang, T.-H.3
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17
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-
33645912197
-
-
Available from Professor R. F. W. Bader, McMaster University, Hamilton, ON L8S 4M1, Canada, and from the AIMPAC website (www.chemistry.mcmaster.ca/aimpac).
-
Available from Professor R. F. W. Bader, McMaster University, Hamilton, ON L8S 4M1, Canada, and from the AIMPAC website (www.chemistry.mcmaster.ca/aimpac).
-
-
-
-
19
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33645933098
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-
Muchall, H. M. Manuscript in preparation.
-
Muchall, H. M. Manuscript in preparation.
-
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21
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85087535049
-
-
note
-
17,22 These energies do not affect the present geometrical and topological analyses.
-
-
-
-
22
-
-
85087536497
-
-
note
-
-1 for C-D, which shows that the blue shift is a genuine effect.
-
-
-
-
23
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20444455892
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24
-
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33645908026
-
-
Calculated barriers for internal rotation that were not based on transition state energies have been mentioned in ref 8.
-
Calculated barriers for internal rotation that were not based on transition state energies have been mentioned in ref 8.
-
-
-
-
25
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0342915425
-
-
For a discussion of why there are no repulsive forces acting on nuclei linked by a bond path, see: Bader, R. F. W. J. Phys. Chem. A 1998, 102, 7414.
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33
-
-
33645923253
-
-
A C-H⋯O hydrogen bond is associated with a lengthening of the C-H bond and a red shift of the corresponding stretching frequency.
-
A C-H⋯O hydrogen bond is associated with a lengthening of the C-H bond and a red shift of the corresponding stretching frequency.
-
-
-
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34
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11744370264
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85087536777
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