TY - JOUR
T1 - Calculations and analysis of 55Mn nuclear quadrupole coupling for asymmetric top acyl methyl manganese pentacarbonyl
AU - Tanjaroon, Chakree
AU - Mills, David D.
AU - Jiménez Hoyos, Carlos A.
AU - Kukolich, Stephen G.
N1 - Funding Information:
under Grant Nos. CHE-1057796 and CHE-1952289 at the University of Arizona. CAJH is grateful for support from a start-up package from Wesleyan University. We are very grateful to UITS-HPC computing facilities for the computing time provided on the Ocelote system. This material is based, in part, upon High Performance Computing (HPC) resources supported by the University of Arizona TRIF, UITS, and Research, Innovation, and Impact (RII) and maintained by the UArizona Research Technologies department. We thank Jimmy Ferng for assistance with the calculations, which was made possible through University of Arizona Research Technologies Collaborative Support program.
Funding Information:
This material is based upon work supported by the National Science Foundation.
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2021/1
Y1 - 2021/1
N2 - 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.
AB - 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.
KW - Microwave spectroscopy
KW - Molecular structure
KW - Quadrupole coupling
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U2 - 10.1016/j.cplett.2020.138151
DO - 10.1016/j.cplett.2020.138151
M3 - Article
AN - SCOPUS:85095945493
VL - 762
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
M1 - 138151
ER -