DFT studies of copper complexes with biphenyldiimino dithioether. Part III: AIM analysis

Polyhedron

Volumn 26, Issue 15, 2007, Pages 4156-4160

  Breza, Martin ^a   Májek, Pavel ^a  

^a SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

Author keywords

Blue copper protein model compounds; Mechanical strain; MP2 method; Topological analysis of electron density

Indexed keywords

ATOMS; COPPER COMPOUNDS; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE; ELECTRONS; NITROGEN COMPOUNDS; TOPOLOGY;

ATOMIC CHARGE; ATOMS IN MOLECULES; BLUE COPPER PROTEIN MODEL COMPOUND; BLUE-COPPER PROTEINS; ELECTRONIC.STRUCTURE; MECHANICAL STRAIN; MODEL COMPOUND; MP2 METHOD; PROTEIN MODELS; TOPOLOGICAL ANALYSIS OF ELECTRON DENSITY;

CARRIER CONCENTRATION;

EID: 34548201750     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2007.05.015     Document Type: Article

References (22)

1. Dunn B.C., Ochrymowycz L.A., and Rorabacher D.B. Inorg. Chem. 36 (1997) 3253
2. Villeneuve N.M., Schroeder R.R., Ochrymowycz L.A., and Rorabacher D.B. Inorg. Chem. 36 (1997) 4475
3. Dunn B.C., Wijetunge P., Vyvyan J.R., Howard T.A., Grall A.J., Ochrymowycz L.A., and Rorabacher D.B. Inorg. Chem. 36 (1997) 4484
4. Ambundo E.A., Deydier M.-V., Grall A.J., Aguera-Vega N., Dressel L.T., Cooper T.H., Heeg M.J., Ochrymowycz L.A., and Rorabacher D.B. Inorg. Chem. 38 (1999) 4233
5. Krylova K., Kulatilleke Ch.P., Heeg M.J., Salhi C.A., Ochrymowycz L.A., and Rorabacher D.B. Inorg. Chem. 38 (1999) 4322
6. Wijetunge P., Kulatilleke Ch.P., Dressel L.T., Heeg M.J., Ochrymowycz L.A., and Rorabacher D.B. Inorg. Chem. 39 (2000) 2897
7. Yu Q., Salhi C.A., Ambundo E.A., Heeg M.J., Ochrymowycz L.A., and Rorabacher D.B. J. Am. Chem. Soc. 123 (2001) 5720
8. Flanagan S., Dong J., Haller K., Wang S., Scheidt W.R., Scott R.A., Webb T.R., Stanbury D.M., and Wilson L.J. J. Am. Chem. Soc. 119 (1997) 8857
9. Xie B., Wilson L.J., and Stanbury D.M. Inorg. Chem. 40 (2001) 3606
10. Rapta P., Kožíšek J., Breza M., Gembický M., and Dunsch L. J. Electroanal. Chem. 566 (2004) 123
11. Breza M., and Kožíšek J. J. Mol. Struct. (Theochem) 718 (2005) 175
12. Breza M., and Kožíšek J. Polyhedron 25 (2006) 2559
13. 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, 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.9, Gaussian, Inc., Pittsburgh, PA, 1998.
14. Wachters A.J.H. J. Chem. Phys. 52 (1970) 1033
15. Hariharan P.C., and Pople J.A. Theoret. Chim. Acta 28 (1973) 213
16. McLean A.D., and Chandler G.S. J. Chem. Phys. 72 (1980) 5639
17. Bader R.F.W. Atoms in Molecules: A Quantum Theory (1990), Clarendon Press, Oxford
18. Biegler-König F., Schönbohm J., and Bayles D. J. Comput. Chem. 22 (2001) 545
19. .
20. Carpenter J.E., and Weinhold F. J. Mol. Struct. (Theochem) 169 (1988) 41
21. Reed A.E., Weinstock R.B., and Weinhold F. J. Chem. Phys. 83 (1985) 735
22. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899