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Studies on Electronic Effects on the Singlet-Triplet Gap of Aryl-C4H3Si
Corresponding Author(s) : E. Vessally
Asian Journal of Chemistry,
Vol. 25 No. 8 (2013): Vol 25 Issue 8
Abstract
The thermal energies (E), enthalpies (H) and Gibbs free energies (G) and their gap energies between singlet (s) and triplet (t) states including DEs-t, DHs-t and DGs-t of Ar-C4H3Si (G = -NH2, -OH, -CH3, -F, -Cl, -Br, -H, -CF3 and -NO2) were studied at B3LYP/6-311++G** level of theory.
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- P.P. Gaspar and R. West In: Z. Rappoport and Y. Apeloig, Editors, Chemistry of organic silicon compounds Wiley, Chichester, vol. 2 (1997).
- M.Z. Kassaee, S. Arshadi, M. Acedy and E. Vessally, J. Organometal. Chem., 690, 3427 (2005).
- (a) R. Gleiter and R. Hoffmann, J. Am. Chem. Soc., 90, 5457 (1968); (b) H. Kollmar, J. Am. Chem. Soc., 100, 2660 (1978); (c) L. Radom, H.F. Schaefer III and M.A. Vincent, Nouv. J. Chim., 4, 411 (1980).
- M.Z. Kassaee, M.R. Nimlos, K.E. Downie and E.E. Waali, Tetrahedron, 41, 1579 (1985).
- (a) M. Su and S. Chu,Inorg. Chem., 38, 4819 (1999); (b) A.J. Arduengo, R.L. Harlow and M. Kline, J. Am. Chem. Soc., 113, 361 (1991).
- (a) E. Vessally, A. Rezaei, N. Chaliyavi and M. Nikoorazm, Russian J. Phys. Chem., 81, 1821 (2007); (b) E. Vessally, A. Rezaei, N. Chaliyavi and M. Nikoorazm, J. Chinese Chem. Soc., 54, 1583 (2007); (c) E. Vessally, A. Rezaei, N. Chaliyavi and M. Nikoorazm, Asian J. Chem., 19, 5000 (2007); d) A. Rezaie Rod and E. Vessally, Asian J. Chem., 19, 1709 (2007).
- C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37, 785 (1988).
- A.D. Becke, J. Chem. Phys., 98, 5648 (1993).
- M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Znkrzewski, G.A. Montgomery Jr., R.E. Startmann, J.C. Baurant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pamelli, G. Adamo, S. Clifford, J. Octherski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokoma, D.K. Malick, A.D. Rubuck, K. Raghavachari, J.B. Foresman, J. Cioslawski, J.V. Ortiz, B.B. Stlefanov, G. Liu,A. Liashenko, P. Piskorz, I. Komaromi, R. Comperts, R.L. Martin, P.J. Fox, T. Keith, M.A. Al-laham, C.Y. Peng, A.N. Akkara, C.G. Gonzales, M.C. Combe, P.M.W. Gill, B. Johnson, W. Chem, M.W. Wong, J.L. Andres, C. Gonzales, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian 98, Revision A. 6, Gaussian Inc., Pittsburgh PA (1998).
References
P.P. Gaspar and R. West In: Z. Rappoport and Y. Apeloig, Editors, Chemistry of organic silicon compounds Wiley, Chichester, vol. 2 (1997).
M.Z. Kassaee, S. Arshadi, M. Acedy and E. Vessally, J. Organometal. Chem., 690, 3427 (2005).
(a) R. Gleiter and R. Hoffmann, J. Am. Chem. Soc., 90, 5457 (1968); (b) H. Kollmar, J. Am. Chem. Soc., 100, 2660 (1978); (c) L. Radom, H.F. Schaefer III and M.A. Vincent, Nouv. J. Chim., 4, 411 (1980).
M.Z. Kassaee, M.R. Nimlos, K.E. Downie and E.E. Waali, Tetrahedron, 41, 1579 (1985).
(a) M. Su and S. Chu,Inorg. Chem., 38, 4819 (1999); (b) A.J. Arduengo, R.L. Harlow and M. Kline, J. Am. Chem. Soc., 113, 361 (1991).
(a) E. Vessally, A. Rezaei, N. Chaliyavi and M. Nikoorazm, Russian J. Phys. Chem., 81, 1821 (2007); (b) E. Vessally, A. Rezaei, N. Chaliyavi and M. Nikoorazm, J. Chinese Chem. Soc., 54, 1583 (2007); (c) E. Vessally, A. Rezaei, N. Chaliyavi and M. Nikoorazm, Asian J. Chem., 19, 5000 (2007); d) A. Rezaie Rod and E. Vessally, Asian J. Chem., 19, 1709 (2007).
C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37, 785 (1988).
A.D. Becke, J. Chem. Phys., 98, 5648 (1993).
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Znkrzewski, G.A. Montgomery Jr., R.E. Startmann, J.C. Baurant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pamelli, G. Adamo, S. Clifford, J. Octherski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokoma, D.K. Malick, A.D. Rubuck, K. Raghavachari, J.B. Foresman, J. Cioslawski, J.V. Ortiz, B.B. Stlefanov, G. Liu,A. Liashenko, P. Piskorz, I. Komaromi, R. Comperts, R.L. Martin, P.J. Fox, T. Keith, M.A. Al-laham, C.Y. Peng, A.N. Akkara, C.G. Gonzales, M.C. Combe, P.M.W. Gill, B. Johnson, W. Chem, M.W. Wong, J.L. Andres, C. Gonzales, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian 98, Revision A. 6, Gaussian Inc., Pittsburgh PA (1998).