TY - JOUR
T1 - Calculations and measurements for the rotational spectrum and structure of the cyclopentadienyl thallium – benzene complex
AU - Zhou, Zunwu
AU - Daly, Adam
AU - Mills, David
AU - Kukolich, Stephen
N1 - Funding Information:
This material is based upon work supported by the National Science Foundation under Grant Nos. CHE-1057796 and CHE-1952289 at the University of Arizona. 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. We thank Jack Nichols for help with further measurements and analysis.
Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/11
Y1 - 2022/11
N2 - Calculations on the structure of the cyclopentadienyl thallium – benzene complex were made using Gaussian-G16 and Spartan programs. Calculations converged to symmetric top and asymmetric top structures. Rotational transition frequencies for the cyclopentadienyl thallium – benzene complex were measured in the 4.5–8.3 GHz range using a Flygare-Balle pulsed beam microwave spectrometer. The basic spectrum from the preliminary experiments exhibited splittings of the observed transitions which would not be expected for a rigid symmetric top molecule. 11 of the measured transitions were assigned to an asymmetric top structure and fit, yielding rotational constants A = 1136.8(11) B = 378.44(11) MHz and C = 375.173(79) MHz.
AB - Calculations on the structure of the cyclopentadienyl thallium – benzene complex were made using Gaussian-G16 and Spartan programs. Calculations converged to symmetric top and asymmetric top structures. Rotational transition frequencies for the cyclopentadienyl thallium – benzene complex were measured in the 4.5–8.3 GHz range using a Flygare-Balle pulsed beam microwave spectrometer. The basic spectrum from the preliminary experiments exhibited splittings of the observed transitions which would not be expected for a rigid symmetric top molecule. 11 of the measured transitions were assigned to an asymmetric top structure and fit, yielding rotational constants A = 1136.8(11) B = 378.44(11) MHz and C = 375.173(79) MHz.
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U2 - 10.1016/j.cplett.2022.140046
DO - 10.1016/j.cplett.2022.140046
M3 - Article
AN - SCOPUS:85138376594
SN - 0009-2614
VL - 806
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 140046
ER -