A Time-Dependent Density Functional Theory Study of the Structure and Electronic Spectroscopy of the Group 7 Mixed-Metal Carbonyls: MnTc(CO)(10), MnRe(CO)(10), and TcRe(CO)(10)

作者：McKinlay Russell G; Paterson Martin J^*

来源：Journal of Physical Chemistry A, 2012, 116(37): 9295-9304.

DOI：10.1021/jp3073969

A detailed study of the structure, infrared, and electronic spectra of the mixed-metal group 7 carbonyls MnTc(CO)(10), MnRe(CO)(10), and TcRe(CO)(10) is presented using density functional theory, and time-dependent density functional theory, with a variety of modern density functionals. Long-range corrected density functionals are needed to accurately model the transitions in such complexes, and through calibration with data for known bimetallic carbonyls, DFT and TD-DFT can be used to predict the behavior of their as yet elusive counterparts.

• 出版日期2012-9-20