Calculations and analysis of 55Mn nuclear quadrupole coupling for asymmetric top acyl methyl manganese pentacarbonyl
Publisher
ELSEVIER SCIENCE BVCitation
Tanjaroon, C., Mills, D. D., Hoyos, C. A. J., & Kukolich, S. G. (2020). Calculations and analysis of 55Mn nuclear quadrupole coupling for asymmetric top acyl methyl manganese pentacarbonyl. Chemical Physics Letters, 138151.Journal
CHEMICAL PHYSICS LETTERSRights
© 2020 Elsevier B.V. All rights reserved.Collection Information
This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.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.Note
24 month embargo; available online 7 November 2020ISSN
0009-2614Version
Final accepted manuscriptae974a485f413a2113503eed53cd6c53
10.1016/j.cplett.2020.138151