Calculations and analysis of 55Mn nuclear quadrupole coupling for asymmetric top acyl methyl manganese pentacarbonyl

Chakree Tanjaroon, David D. Mills, Carlos A. Jiménez Hoyos, Stephen G. Kukolich

Research output: Contribution to journalArticlepeer-review

Abstract

Revised assignments of the measured transitions for the asymmetric top acyl isomers of methyl manganese pentacarbonyl are presented, along with a corresponding fit to determine rotational and quadrupole coupling constants. New assignments for measured transitions give a better fit to the spectrum and better agreement between experimental and calculated quadrupole coupling strengths. The best agreements were obtained for B3LYP and M11 DFT calculations with triple and quadruple-zeta basis sets. Experimental molecular parameters from the new analysis are: A = 840.0843(52), B = 774.2861(17), C = 625.6528(13). DJ = 0.000212(21). DJK = 0.00488(18), 1.5χaa = −46.96(11), 0.25(χbb - χcc) = -13.44(3) MHz.

Original languageEnglish (US)
Article number138151
JournalChemical Physics Letters
Volume762
DOIs
StatePublished - Jan 2021

Keywords

  • Microwave spectroscopy
  • Molecular structure
  • Quadrupole coupling

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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