Theoretical comparison of the bonding in CpCr(CO)₂(NX) [X = O, S, Se, Te]

Authors

Craig M. Teague, Missouri State University
Ted A. O'Brien, Missouri State University
James F. O'Brien, Missouri State UniversityFollow

Abstract

Molecular orbital calculations employing the PM3 model have been used to examine the bonding in the complexes CpCr(CO) (NX) (X= O, S, Se, Te). The previously established trend of increasing Cr-N interaction as X changes from O to S is demonstrated by these calculations, and found to extend to Se and Te. Bond lengths, bond orders, vibrational frequencies, and heats of reaction are used to support the conclusion that metal to ligand π-backbonding increases down the periodic chart from NO to NTe. 2

Department(s)

Chemistry and Biochemistry

Document Type

Article

DOI

https://doi.org/10.1080/00958970290027480

Keywords

Molecular orbital calculation, Nitric oxide, Nitrosyl, Selenium, Tellurium, Thionitrosyl

Publication Date

7-15-2002

Recommended Citation

Teague, Craig, Ted O'Brien, and James O'Brien. "Theoretical comparison of the bonding in CpCr (CO) 2 (NX)[X= O, S, Se, Te]." Journal of Coordination Chemistry 55, no. 6 (2002): 627-631.

Journal Title

Journal of Coordination Chemistry