Spin-orbit coupling in biradicals. 3. Heavy atom effects in carbenes

Collection of Czechoslovak Chemical Communications

Volumn 63, Issue 9, 1998, Pages 1485-1497

  Havlas, Zdeněk ^a   Michl, Josef ^b  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b UNIVERSITY OF COLORADO   (United States)

Author keywords

Ab initio calculations; Carbenes; Spin orbit coupling; Spin spin dipolar coupling; Zero field splitting parameters

Indexed keywords

EID: 0032379902     PISSN: 00100765     EISSN: None     Source Type: Journal    
DOI: 10.1135/cccc19981485     Document Type: Article

References (19)

1. Klessinger M. in: Theoretical Organic Chemistry: Theoretical and Computational Chemistry (C. Párkányi, Ed.), Vol. 5, p. 581. Elsevier, Amsterdam 1998.
2. Michl J.: J. Am. Chem. Soc. 1996, 118, 3568.
3. Havlas Z., Downing J. W., Michl J.: J. Phys. Chem. A 1998, 102, 5681.
4. Michl J., Havlas Z.: Pure Appl. Chem. 1997, 69, 785.
5. Kakimoto M., Saito S., Hirota E.: J. Mol. Spectrosc. 1981, 88, 300.
6. Suzuki T., Saito S., Hirota E.: J. Mol. Spectrosc. 1981, 90, 447.
7. Chang B.-C., Sears T. J.: J. Chem. Phys. 1995, 102, 6347.
8. Chang B.-C., Sears T. J.: J. Chem. Phys. 1996, 105, 2135.
9. Gilles M. K., Ervin K. M., Ho J., Lineberger W. C.: J. Phys. Chem. 1992, 96, 1130.
10. Brahms D. L. S., Dailey W. P.: Chem. Rev. 1969, 96, 1585.
11. Irikura K. K., Goddard W. A. III, Beauchamp J. L.: J. Am. Chem. Soc. 1992, 114, 48.
12. Shimizu H., Gordon M. S.: Organometallics 1994, 13, 186.
13. a) Reed A. E., Weinstock R. B., Weinhold F.: J. Chem. Phys. 1985, 83, 735;
14. b) Reed A. E., Curtiss L. A., Weinhold F.: Chem. Rev. 1988, 88, 899.
15. a) Dunning T. H., Jr.: J. Chem. Phys. 1989, 90, 1007;
16. b) Kendall R. A., Dunning T. H., Jr., Harrison R. J.: J. Chem. Phys. 1992, 96, 6796;
17. Woon D. E., Dunning T. H., Jr.: J. Chem. Phys. 1993, 98, 1358.
18. Schafer A., Horn H., Ahlrichs R.: J. Chem. Phys. 1992, 97, 2571.
19. Weltner W., Jr.: Magnetic Atoms and Molecules, Chap. 3. Van Nostrand Rheinhold, New York 1983.