Deciphering The Complete Nuclear Quadrupole Coupling Tensor Of Iodine With The Rotational Spectrum Of 2-iodoethanol

Carrillo, Michael J.

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https://hdl.handle.net/2142/116570 Copy

Description

Title

Deciphering The Complete Nuclear Quadrupole Coupling Tensor Of Iodine With The Rotational Spectrum Of 2-iodoethanol

Author(s)

Carrillo, Michael J.

Contributor(s)

• Tubergen, Michael
• Marasinghe, Dinesh
• Speare, Lindsey Ann

Issue Date

2022-06-21

Keyword(s)

Rotational structure/frequencies

Abstract

High level ab initio calculations at the CCSD(T)//MP2/6-311++ level were used to model the rotational constants and hyperfine constants of 2-iodoethanol. A potential energy surface scan was performed at the B3LYP/6-311G++ level of theory to obtain a better understanding of the conformational landscape and possible conformations. The B3LYP/6-311G++ level of theory was also used to calculate centrifugal distortion constants and zero-point vibrational corrections. We report for the first time the rotational spectroscopic observation on the gauche hydrogen bonding conformer of 2-iodoethanol using a molecular beam, cavity-based Fourier transform microwave spectrometer in the frequency range of 9.4-18.0 GHz. A semi-rigid rotor Hamiltonian perturbed by nuclear quadrupole hyperfine interactions was used to fit the spectrum. 20 rotational transitions split into 104 hyperfine components by the 5/2 nuclear spin of iodine have been measured. A least-squares fit of 3.9 kHz provided the fitted rotational constants which are A = 11369.8531(10), B = 1833.107(5), C = 1654.322 (5) MHz, and the nuclear quadrupole coupling constants which are $\chi$$_{aa}$ = -1476.693(9) MHz, $\chi$$_{bb}$-$\chi$$_{cc}$ = -189.0537(2) MHz, $\chi$$_{ab}$ = -1180.354(12) MHz, $\chi$$_{ac}$ = 332.17(6) MHz, and $\chi$$_{bc}$ = 243.862(24) MHz. The spectrum of 2-iodoethanol is consistent with the theoretical model structure which predicts a 2.91\AA\ intramolecular hydrogen bond.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116570

DOI

https://doi.org/10.15278/isms.2022.TD09

Copyright and License Information

Copyright 2022 held by the authors

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