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)

Russell G McKinlay, Martin J Paterson

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)9295
Number of pages10
JournalJournal of Physical Chemistry A
Volume116
Issue number37
DOIs
Publication statusPublished - 23 Sep 2012

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