Theoretical studies of rotational barriers of dithiocarbamate ligands in the square planar complexes TM(L)(L')(H2dtc) (TM = Ir, Rh)

Journal of Molecular Structure: THEOCHEM

Volumn 636, Issue 1-3, 2003, Pages 49-56

  Ariafard, Alireza ^a,b   Asli, Maryam Daghighi ^a,b   Aghabozorg, Hamidreza ^c   Aghabozorg, Hossein ^d   Monajjemi, Majid ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

^c RESEARCH INSTITUTE OF PETROLEUM INDUSTRY RIPI   (Iran)

^d KHARAZMI UNIVERSITY   (Iran)

Author keywords

C N bond rotation; Dithiocarbamate ligands; Natural bond orbital

Indexed keywords

DITHIOCARBAMIC ACID DERIVATIVE; IRIDIUM COMPLEX; LIGAND; RHODIUM COMPLEX; TRANSITION ELEMENT;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPLEX FORMATION; CONFORMATION; ENERGY; LIGAND BINDING; SYNTHESIS; THEORETICAL STUDY;

EID: 0142105930     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00365-8     Document Type: Article

References (16)

1. G. Suardi, B.P. Cleary, S.B. Duckett, R. Eisenberg, J. Am. Chem. Soc. 119 (1997) 7716.
2. Y. Wakatsuki, M. Maniwa, H. Yamazaki, Inorg. Chem. 29 (1990) 4204.
3. J.V. Heras, E. Pinilla, P. Ovejero, J. Organomet. Chem. 332 (1987) 213.
4. J.V. Heras, E. Pinilla, P. Ovejero, J. Organomet. Chem. 269 (1984) 277.
5. G. Matsubayashi, K. Kondo, T. Tanaka, Inorg. Chim. Acta. 69 (1983) 167.
6. F. Faraone, J. Chem. Soc., Dalton Trans. (1975) 541.
7. F.A. Hartman, M. Lustig, Inorg. Chem. 7 (1968) 2669.
8. (a) A.D. Beck, J. Chem. Phys. 98 (1993) 5648.
9. (b) B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
10. (c) C. Lee, W. Yang, G. Parr, Phys. Rev. B 37 (1988) 785.
11. P.J. Hay, W.R. Wadt, J. Chem. Phys. 82 (1985) 299.
12. P.C. Hariharan, J.A. Pople, Theor. Chim. Acta 28 (1973) 213.
13. S. Huzinaga, Gaussian Basis Sets For Molecular Calculation, Elsevier, Amsterdam, 1984.
14. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, 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. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q.Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98 Revision A.7, Gaussian, Inc. Pittsburgh PA, 1998.
15. E.D. Glendening, A.E. Read, J.E. Carpenter, F. Weinhold, NBO (version 3.1), Gaussian Ink, Pittsburg, PA, 1998.
16. K.B. Wiberg, Tetrahedron 24 (1968) 1083.