Raman excitation profiles of metal dithiolenes: Comparison between the transform method and time-dependent theory

✍ Scribed by M. C. C. Ribeiro; W. J. Barreto; P. S. Santos

• Publisher: John Wiley and Sons
• Year: 1994
• Tongue: English
• Weight: 334 KB
• Volume: 25
• Category: Article
• ISSN: 0377-0486
• DOI: 10.1002/jrs.1250251204

✦ Synopsis

Abstract

The time‐dependent theory of the resonance Raman effect was employed for the calculation of the Raman excitation profiles and optical absorption spectra of the meial dithiolene species [Zn(dmit)~2~]^2−^ and [Ni(dmit)~2~]^2−^ (dmit = 4,5‐dimercapto‐1,3‐dithiolc‐2‐thionc) The model adopted takes into account the three normal modes notable for their enhancement at resonance, and embodies the linear non‐Condon coupling contribution. Previous calculations for these species using the transform method lead to estimates of the relative displacements of potential surface minima for the three modes considered, while the present calculations led to absolute values for such displacements. The metal‐sulphur bond length is increased by 0.016 and 0.027 Å in the zinc and nickel complexes, respectively.