Alkyl substituted effects on carbenes: DFT ab initio calculations

Asian Journal of Chemistry

Volumn 19, Issue 3, 2007, Pages 1709-1713

  Rezaie Rod, A ^a,b   Vessally, E ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b AMIRKABIR UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

ab initio calculations; Alkyl effects; Carbene; DFT; Singlet triplet state

Indexed keywords

EID: 33947413085     PISSN: 09707077     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (15)

1. P.P. Gaspar, M. Xiao, D.H. Pae, D.J. Berger, T. Haile, T. Chen, D. Lei, W.R. Winchester and P. Jiang, J. Organomet. Chem., 646, 68 (2002).
2. H. Wang and K. Brezinsky, J. Phys. Chem. A, 102, 1530 (1998).
3. M.Z. Kassaee, B.N. Haerizade and S. Arshadi, J. Mol. Str. (Theochem.), 639, 187 (2003).
4. K. Klinkhammer, Polyhedron, 21, 587 (2002).
5. M. Denk, R. Lennon, R. Hayashi, R. West, A.V. Belyakov, H.P. Verne, A. Haaland, M. Wagner and N. Metzler, J. Am. Chem. Soc., 116, 2691 (1994).
6. E.A. Carter and W.A. Goddard, J. Chem. Phys., 88, 1752 (1988).
7. S. Khodabandeh and EA. Carter, J. Phys. Chem., 97, 4360 (1993).
8. N.C. Baird and K.F. Taylor, J. Am. Chem. Soc., 100, 1333 (1978).
9. P.H. Mueller, N.G. Rondan, K.M. Houk, J.F. Harrison, D. Hooper, B.H. Willen and J.F. Liebman, J. Am. Chem. Soc., 103, 7414 (1981).
10. H.J. Kohler and H. Lischka, J. Am. Chem. Soc., 104, 5884 (1982).
11. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37, 785 (1988).
12. A.D. Becke, J. Chem. Phys., 98, 5648 (1993).
13. GAUSSIAN 98, Revision A.6, 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 Inc., Pittsburg, PA (1998).
14. C. Peng, P.Y. Ayala, H.B. Schlegel and M.J. Frisch, J. Comput. Chem., 17, 49 (1996).
15. Y. Apeloig, R. Pauncz, M. Karni, R. West, W. Steiner and D. Chapman, Organametallics, 22, 3250 (2003).