Analysis of the rotational structure in the high-resolution infrared spectra of trans-hexatriene-2-d1 and -3-d1

Abstract

The 2-d(1) and 3-d(1) isotopologues of trans-hexatriene have been synthesized, and their high-resolution (0.0015 cm(-1)) IR spectra have been recorded. For each of the isotopologues the rotational structure in four C-type bands for out-of-plane vibrational modes has been analyzed, and the ground state combination differences (GSCDs) have been pooled. Ground state rotational constants have been fitted to the GSCDs. For the 2-d species, A(0), B-0, and C-0 values of 0.7837254(5), 0.0442806(3), and 0.0419299(2) cm(-1) were fitted to 2450 GSCDs. For the 3-d species, A(0), B-0, and C-0 values of 0.7952226(8), 0.0446149(7), and 0.0422661(4) cm(-1) were fitted to 2234 GSCDs. For the eleven out-of-plane modes of the two isotopologues, predictions of wavenumbers corrected for anharmonicity and harmonic intensities have been computed and compared with experiment where possible. (C) 2014 Elsevier Inc. All rights reserved.

Publisher

Elsevier

Publication Date

9-1-2014

Publication Title

Journal of Molecular Spectroscopy

Department

Chemistry and Biochemistry

Document Type

Article

DOI

https://dx.doi.org/10.1016/j.jms.2014.07.001

Keywords

trans-Hexatriene-2-d(1) and-3-d(1), High-resolution infrared, Vibration wavenumbers, Rotational analysis, Rotational constants, C-type bands

Language

English

Format

text

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