-
2
-
-
0342713055
-
-
(b) Sauer, J.; Sustmann, J. Angew. Chem., Int. Ed. Engl. 1980, 19, 779.
-
(1980)
Angew. Chem., Int. Ed. Engl.
, vol.19
, pp. 779
-
-
Sauer, J.1
Sustmann, J.2
-
6
-
-
0343120793
-
-
(a) Zhulin, V. M.; Bogdanov, V. S.; Keltseva, M. V.; Kabotyanskaya, E. B.; Koreshov, Y. D. Bull. Acad. Sci. USSR D. Chem. Sci. 1989, 38, 2303.
-
(1989)
Bull. Acad. Sci. USSR D. Chem. Sci.
, vol.38
, pp. 2303
-
-
Zhulin, V.M.1
Bogdanov, V.S.2
Keltseva, M.V.3
Kabotyanskaya, E.B.4
Koreshov, Y.D.5
-
7
-
-
0343992851
-
-
(b) Zhulin, V. M.; Keltseva, M. V.; Bogdanov, V. S.; Koreshov, Y.; Kabotyanskaya, E. B. D. Bull. Acad. Sci. USSR D. Chem. Sci. 1990, 39, 456.
-
(1990)
Bull. Acad. Sci. USSR D. Chem. Sci.
, vol.39
, pp. 456
-
-
Zhulin, V.M.1
Keltseva, M.V.2
Bogdanov, V.S.3
Koreshov, Y.4
Kabotyanskaya, E.B.D.5
-
8
-
-
0342390713
-
-
note
-
1H NMR, following the evolution of the integrals corresponding to the hydrogens a to the oxygen bridge of the endo (5.43 ppm) and exo (5.34 ppm) [4+2] adducts. According to these results, the endo adduct is formed slightly faster than the exo one, resulting in a difference in the activation energy of 0.20 kcal/mol, which seems to be in sharp disagreement with the previous results of Lee and Herndon in ref 4 (personal communication from F. J. González).
-
-
-
-
12
-
-
0345491105
-
-
(c) 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
-
13
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
(a) Frisch, M. J. et al. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94
-
-
Frisch, M.J.1
-
14
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
(b) Frisch, M. J. et al. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98
-
-
Frisch, M.J.1
-
15
-
-
0342825470
-
-
note
-
Due to computational shortcomings, QCISD(T) or CCSD(T) energies were not obtained for the furan + maleic anhydride reaction. Nonetheless, we note that the MP4/6-31G*//MP2/6-31G* electronic energies for the energy barrier (22.3 kcal/mol) and reaction energy (-42.3 kcal/mol) of the 1,3-butadiene + ethylene Diels - Alder reaction compare reasonably well with those at QCISD(T)/6-31G*//MP2/6-31G* (25.0 and -40.6 kcal/mol, respectively).
-
-
-
-
16
-
-
0343695975
-
-
note
-
MP2/6-31G*.
-
-
-
-
18
-
-
0342390708
-
-
note
-
8 Mulliken overlap populations in the endo TS have values of -0.01 (MP2) and 0.00 e (B3LYP).
-
-
-
-
20
-
-
84986461296
-
-
(a) Hobza, P.; Sponer, J.; Reschel, T. J. Comput. Chem. 1995, 16, 1315.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1315
-
-
Hobza, P.1
Sponer, J.2
Reschel, T.3
-
23
-
-
0002548086
-
-
Lein, M.; Dobson, J. F.; Gross, E. K. U. J. Comput. Chem. 1999, 20, 12-22.
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 12-22
-
-
Lein, M.1
Dobson, J.F.2
Gross, E.K.U.3
-
24
-
-
0037721149
-
-
and references therein
-
Hobza, P.; Selzle, H. L.; Schlag, E. W. J. Phys. Chem. 1996, 100, 18790 and references therein.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 18790
-
-
Hobza, P.1
Selzle, H.L.2
Schlag, E.W.3
-
25
-
-
0342825469
-
-
note
-
HF/6-31G* results are very similar to those at B3LYP/6-31G*, the endo TS being thus oniy 0.05 kcal/mol more stable than the exo one. This negligible HF stereoselectivity for the furan + maleic anhydride cycloaddition in the gas phase is in consonance with the proposed role played by dispersion interactions (absent in both HF and B3LYP calculations) stabilizing the endo TS.
-
-
-
-
26
-
-
0000545699
-
Gaussian Basis Sets and Molecular Integrals
-
Yarkony, D. R., Ed.; World Scientific: Singapore
-
Helgaker, T.; Taylor, P. R. Gaussian Basis Sets and Molecular Integrals. In Modern Electronic Structure Theory Part II; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995.
-
(1995)
Modern Electronic Structure Theory Part II
-
-
Helgaker, T.1
Taylor, P.R.2
-
27
-
-
84961981991
-
-
Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3210
-
-
Barone, V.1
Cossi, M.2
Tomasi, J.3
-
30
-
-
0343695973
-
-
Cativiela, C.; García, J. I.; Mayoral, J. A.; Salvatella, L. Chem. Soc. Rev. 1996, 210.
-
(1996)
Chem. Soc. Rev.
, pp. 210
-
-
Cativiela, C.1
García, J.I.2
Mayoral, J.A.3
Salvatella, L.4
|