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

doi:10.1016/j.cplett.2020.138151

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

Chemistry & Biochemistry - Sci

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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). D_J = 0.000212(21). D_JK = 0.00488(18), 1.5χ_aa = −46.96(11), 0.25(χ_bb - χ_cc) = -13.44(3) MHz.

Original language	English (US)
Article number	138151
Journal	Chemical Physics Letters
Volume	762
DOIs	https://doi.org/10.1016/j.cplett.2020.138151
State	Published - Jan 2021

Keywords

Microwave spectroscopy
Molecular structure
Quadrupole coupling

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2020.138151

Cite this

@article{76593137bf344bdbb0634da65ee201f2,

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

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.",

keywords = "Microwave spectroscopy, Molecular structure, Quadrupole coupling",

author = "Chakree Tanjaroon and Mills, \{David D.\} and \{Jim{\'e}nez Hoyos\}, \{Carlos A.\} and Kukolich, \{Stephen G.\}",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2021",

month = jan,

doi = "10.1016/j.cplett.2020.138151",

language = "English (US)",

volume = "762",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

}

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.

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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DO - 10.1016/j.cplett.2020.138151

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JO - Chemical Physics Letters

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