-
2
-
-
0002979399
-
-
Nicolaou, K. C.; Vourloumis, D.; Winssinger, N.; Baran, P. S. Angew. Chem., Int. Ed. 2000, 39, 44.
-
(2000)
Angew. Chem., Int. Ed.
, vol.39
, pp. 44
-
-
Nicolaou, K.C.1
Vourloumis, D.2
Winssinger, N.3
Baran, P.S.4
-
3
-
-
33745796349
-
-
Keinan, E., Schecter, I., Eds.; Wiley-VCH: Weinheim
-
Crawford, T. D.; Wesolowski, S. S.; Valeev, E. F.; King, R. A.; Leininger, M. L.; Schaefer, H. F. In Chemistry for the 21st Century; Keinan, E., Schecter, I., Eds.; Wiley-VCH: Weinheim, 2001; pp 219-246.
-
(2001)
Chemistry for the 21st Century
, pp. 219-246
-
-
Crawford, T.D.1
Wesolowski, S.S.2
Valeev, E.F.3
King, R.A.4
Leininger, M.L.5
Schaefer, H.F.6
-
4
-
-
8344278758
-
-
Helgaker, T. Ruden, T. A.; Jørgensen, P.; Olsen, J.; Klopper, W. J. Phys. Org. Chem. 2004, 17, 913.
-
(2004)
J. Phys. Org. Chem.
, vol.17
, pp. 913
-
-
Helgaker, T.1
Ruden, T.A.2
Jørgensen, P.3
Olsen, J.4
Klopper, W.5
-
6
-
-
0037694140
-
-
Lazzeretti, P.; Zanasi, R. Phys. Rev. A: At., Mol., Opt. Phys. 1986, 33, 3727.
-
(1986)
Phys. Rev. A: At., Mol., Opt. Phys.
, vol.33
, pp. 3727
-
-
Lazzeretti, P.1
Zanasi, R.2
-
12
-
-
0001039562
-
-
Vol. 2 of Advanced Series in Physical Chemistry; Yarkony, D. R., Ed.; World Scientific: Singapore; Chapter 16
-
Bartlett, R. J. In Modern Electronic Structure Theory, Vol. 2 of Advanced Series in Physical Chemistry; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; Chapter 16, pp 1047-1131.
-
(1995)
Modern Electronic Structure Theory
, pp. 1047-1131
-
-
Bartlett, R.J.1
-
13
-
-
0002419099
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, Chapter 2
-
Crawford, T. D.; Schaefer, H. F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 2000; Vol. 14, Chapter 2, pp 33-136.
-
(2000)
Reviews in Computational Chemistry
, vol.14
, pp. 33-136
-
-
Crawford, T.D.1
Schaefer, H.F.2
-
14
-
-
0001556625
-
-
Cheeseman, J. R.; Frisch, M. J.; Devlin, F. J.; Stephens, P. J. J. Phys. Chem. A 2000, 104, 1039.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 1039
-
-
Cheeseman, J.R.1
Frisch, M.J.2
Devlin, F.J.3
Stephens, P.J.4
-
15
-
-
84962476313
-
-
Stephens, P. J.; Devlin, F. J.; Cheeseman, J. R.; Frisch, M. J. J. Phys. Chem. A 2001, 105, 5356.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 5356
-
-
Stephens, P.J.1
Devlin, F.J.2
Cheeseman, J.R.3
Frisch, M.J.4
-
17
-
-
0037508556
-
-
Ruud, K.; Stephens, P. J.; Devlin, F. J.; Taylor, P. R.; Cheeseman, J. R.; Frisch, M. J. Chem. Phys. Lett. 2003, 373, 606.
-
(2003)
Chem. Phys. Lett.
, vol.373
, pp. 606
-
-
Ruud, K.1
Stephens, P.J.2
Devlin, F.J.3
Taylor, P.R.4
Cheeseman, J.R.5
Frisch, M.J.6
-
18
-
-
0346365079
-
-
Goldsmith, M.-R.; Jayasuriya, N.; Beraten, D. N.; Wipf, P. J. Am. Chem. Soc. 2003, 125, 15696.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 15696
-
-
Goldsmith, M.-R.1
Jayasuriya, N.2
Beraten, D.N.3
Wipf, P.4
-
19
-
-
5644258264
-
-
Giorgio, E.; Viglione, R. G.; Zanasi, R.; Rosini, C. J. Am. Chem. Soc. 2004, 126, 12968.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 12968
-
-
Giorgio, E.1
Viglione, R.G.2
Zanasi, R.3
Rosini, C.4
-
20
-
-
4444383717
-
-
Tarn, M. C.; Russ, N. J.; Crawford, T. D. J. Chem. Phys. 2004, 121, 3550.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 3550
-
-
Tarn, M.C.1
Russ, N.J.2
Crawford, T.D.3
-
21
-
-
13444253896
-
-
Crawford, T. D.; Owens, L. S.; Tarn, M. C.; Schreiner, P. R.; Koch, H. J. Am. Chem. Soc. 2005, 127, 1368.
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 1368
-
-
Crawford, T.D.1
Owens, L.S.2
Tarn, M.C.3
Schreiner, P.R.4
Koch, H.5
-
22
-
-
84961983540
-
-
Kongsted, J.; Pedersen, T. B.; Strange, M.; Osted, A.; Hansen, A. E.; Mikkelsen, K. V.; Pawlowski, F.; Jørgensen, P.; Hättig, C. Chem. Phys. Lett. 2005, 401, 385.
-
(2005)
Chem. Phys. Lett.
, vol.401
, pp. 385
-
-
Kongsted, J.1
Pedersen, T.B.2
Strange, M.3
Osted, A.4
Hansen, A.E.5
Mikkelsen, K.V.6
Pawlowski, F.7
Jørgensen, P.8
Hättig, C.9
-
25
-
-
0034090652
-
-
Furche, F.; Ahlrichs, R.; Wachsmann, C.; Weber, E.; Sobanski, A.; Vögtle, F.; Grimme, S. J. Am. Chem. Soc. 2000, 122, 1717.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 1717
-
-
Furche, F.1
Ahlrichs, R.2
Wachsmann, C.3
Weber, E.4
Sobanski, A.5
Vögtle, F.6
Grimme, S.7
-
26
-
-
0037156098
-
-
Autschbach, J.; Ziegler, T.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2002, 116, 6930.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 6930
-
-
Autschbach, J.1
Ziegler, T.2
Van Gisbergen, S.J.A.3
Baerends, E.J.4
-
27
-
-
0038636252
-
-
Autschbach, J.; Jorge, F. E.; Ziegler, T. Inorg. Chem. 2003, 42, 2867.
-
(2003)
Inorg. Chem.
, vol.42
, pp. 2867
-
-
Autschbach, J.1
Jorge, F.E.2
Ziegler, T.3
-
28
-
-
0010469806
-
-
Pedersen, T. B.; Koch, H.; Ruud, K. J. Chem. Phys. 1999, 110, 2883.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 2883
-
-
Pedersen, T.B.1
Koch, H.2
Ruud, K.3
-
30
-
-
18744367658
-
-
Stephens, P. J.; McCann, D. M.; Cheeseman, J. R.; Frisch, M. J. Chirality 2005, 17, S52.
-
(2005)
Chirality
, vol.17
, pp. 52
-
-
Stephens, P.J.1
McCann, D.M.2
Cheeseman, J.R.3
Frisch, M.J.4
-
34
-
-
0001388684
-
-
Kumata, Y.; Furukawa, J.; Fueno, T. Bull. Chem. Soc. Jpn. 1970, 43, 3920.
-
(1970)
Bull. Chem. Soc. Jpn.
, vol.43
, pp. 3920
-
-
Kumata, Y.1
Furukawa, J.2
Fueno, T.3
-
35
-
-
31444441389
-
-
Kongsted, J.; Pedersen, T. B.; Jensen, L.; Hansen, A. E.; Mikkelsen, K. V. J. Am. Chem. Soc. 2006, 128, 976.
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 976
-
-
Kongsted, J.1
Pedersen, T.B.2
Jensen, L.3
Hansen, A.E.4
Mikkelsen, K.V.5
-
37
-
-
84962407635
-
-
Tomasi, J.; Cammi, R.; Mennucci, B.; Cappelli, C.; Corni, S. Phys. Chem. Chem. Phys. 2002, 4, 5697.
-
(2002)
Phys. Chem. Chem. Phys.
, vol.4
, pp. 5697
-
-
Tomasi, J.1
Cammi, R.2
Mennucci, B.3
Cappelli, C.4
Corni, S.5
-
38
-
-
0037182654
-
-
Mennucci, B.; Tomasi, J.; Cammi, R.; Cheeseman, J. R.; Frisch, M. J.; Devlin, F. J.; Gabriel, S.; Stephens, P. J. J. Phys. Chem. A 2002, 106, 6102.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 6102
-
-
Mennucci, B.1
Tomasi, J.2
Cammi, R.3
Cheeseman, J.R.4
Frisch, M.J.5
Devlin, F.J.6
Gabriel, S.7
Stephens, P.J.8
-
39
-
-
84961983735
-
-
Pecul, M.; Marchesan, D.; Ruud, K.; Coriani, S. J. Chem. Phys. 2005, 122, 024106.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 024106
-
-
Pecul, M.1
Marchesan, D.2
Ruud, K.3
Coriani, S.4
-
40
-
-
0141788249
-
-
Müller, T.; Wiberg, K. B.; Vaccaro, P. H.; Cheeseman, J. R.; Frisch, M. J. J. Opt. Soc. Am. B 2002, 19, 125.
-
(2002)
J. Opt. Soc. Am. B
, vol.19
, pp. 125
-
-
Müller, T.1
Wiberg, K.B.2
Vaccaro, P.H.3
Cheeseman, J.R.4
Frisch, M.J.5
-
41
-
-
17844389135
-
-
Wiberg, K. B.; Wang, Y. G.; Wilson, S. M.; Vaccaro, P. H.; Cheeseman, J. R. J. Phys. Chem. A 2005, 109, 3448.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 3448
-
-
Wiberg, K.B.1
Wang, Y.G.2
Wilson, S.M.3
Vaccaro, P.H.4
Cheeseman, J.R.5
-
42
-
-
30344463011
-
-
Wilson, S. M.; Wiberg, K. B.; Cheeseman, J. R.; Frisch, M. J.; Vaccaro, P. H. J. Phys. Chem. A 2005, 109, 11752.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 11752
-
-
Wilson, S.M.1
Wiberg, K.B.2
Cheeseman, J.R.3
Frisch, M.J.4
Vaccaro, P.H.5
-
47
-
-
10844225583
-
-
Christiansen, O.; Koch, H.; Jørgensen, P. Chem. Phys. Lett. 1995, 243, 409.
-
(1995)
Chem. Phys. Lett.
, vol.243
, pp. 409
-
-
Christiansen, O.1
Koch, H.2
Jørgensen, P.3
-
48
-
-
0001212624
-
-
Koch, H.; Jensen, H. J. Aa.; Jørgensen, P.; Helgaker, T. J. Chem. Phys. 1990, 93, 3345.
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 3345
-
-
Koch, H.1
Aa, J.H.J.2
Jørgensen, P.3
Helgaker, T.4
-
49
-
-
0003093295
-
-
Kobayashi, R.; Koch, H.; Jørgensen, P. Chem. Phys. Lett. 1994, 279, 30.
-
(1994)
Chem. Phys. Lett.
, vol.279
, pp. 30
-
-
Kobayashi, R.1
Koch, H.2
Jørgensen, P.3
-
51
-
-
0011143186
-
-
Jamorski, C.; Casida, M. E.; Salahub, D. R. J. Chem. Phys. 1996, 104, 5134.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5134
-
-
Jamorski, C.1
Casida, M.E.2
Salahub, D.R.3
-
53
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
55
-
-
3242889162
-
-
Pedersen, T. B.; Koch, H.; Boman, L.; de Meras, A. M. J. S. Chem. Phys. Lett. 2004, 393, 319.
-
(2004)
Chem. Phys. Lett.
, vol.393
, pp. 319
-
-
Pedersen, T.B.1
Koch, H.2
Boman, L.3
De Meras, A.M.J.S.4
-
57
-
-
33745795743
-
-
note
-
Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P. O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.
-
-
-
-
61
-
-
4143095330
-
-
Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning, T.H.2
Harrison, R.J.3
-
63
-
-
0242346211
-
-
Crawford, T. D.; Sherrill, C. D.; Valeev, E. F.; Fermann, J. T.; King, R. A.; Leininger, M. L.; Brown, S. T.; Janssen, C. L.; Seidl, E. T.; Kenny, J. P.; Allen, W. D. PSI 3.2, 2003.
-
(2003)
PSI 3.2
-
-
Crawford, T.D.1
Sherrill, C.D.2
Valeev, E.F.3
Fermann, J.T.4
King, R.A.5
Leininger, M.L.6
Brown, S.T.7
Janssen, C.L.8
Seidl, E.T.9
Kenny, J.P.10
Allen, W.D.11
-
64
-
-
0141704726
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Pittsburgh, PA, 2003.
-
(2003)
Gaussian 03, Revision C.02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
65
-
-
0347170005
-
-
Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
67
-
-
33645949559
-
-
Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 3654
-
-
Francl, M.M.1
Petro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
Defrees, D.J.6
Pople, J.A.7
-
68
-
-
0030748808
-
-
Ogata, T.; Yamashita, N.; Takata, S. J. Mol. Struct. 1997, 412, 39.
-
(1997)
J. Mol. Struct.
, vol.412
, pp. 39
-
-
Ogata, T.1
Yamashita, N.2
Takata, S.3
-
69
-
-
33750044880
-
-
Lipkowitz, K. B., Larter, R., Cundari, T. R., Eds.; VCH Publishers: New York, Chapter 3
-
Grimme, S.; In Reviews in Computational Chemistry; Lipkowitz, K. B., Larter, R., Cundari, T. R., Eds.; VCH Publishers: New York, 2004; Vol. 20, Chapter 3, pp 153-218.
-
(2004)
Reviews in Computational Chemistry
, vol.20
, pp. 153-218
-
-
Grimme, S.1
-
70
-
-
0037156098
-
-
Autschbach, J.; Ziegler, T.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2002, 116, 6930.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 6930
-
-
Autschbach, J.1
Ziegler, T.2
Van Gisbergen, S.J.A.3
Baerends, E.J.4
-
71
-
-
33745794463
-
-
note
-
It should be noted that the B3LYP length-gauge specific-rotation contributions reported in Table 4 cannot be directly compared to the augcc-pVDZ specific rotations in Table 3 because of the use of GIAO's to obtain the latter. However, the B3LYP/aug-cc-pVDZ length-gauge non-GIAO rotations differ by only 4° at short wavelengths, suggesting that we may draw reasonable conclusions regarding the validity of the sum-over-states approach in estimating the total specific rotations.
-
-
-
-
72
-
-
20644438006
-
-
Ruud, K.; Zanasi, R. Angew. Chem., Int. Ed. 2005, 44, 3594.
-
(2005)
Angew. Chem., Int. Ed.
, vol.44
, pp. 3594
-
-
Ruud, K.1
Zanasi, R.2
|