A COMPARISON OF BARRIER TO METHYL INTERNAL ROTATION OF METHYLSTYRENES: MICROWAVE SPECTROSCOPIC STUDY

Gurusinghe, Ranil M.

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https://hdl.handle.net/2142/79244 Copy

Description

Title

A COMPARISON OF BARRIER TO METHYL INTERNAL ROTATION OF METHYLSTYRENES: MICROWAVE SPECTROSCOPIC STUDY

Author(s)

Gurusinghe, Ranil M.

Contributor(s)

Tubergen, Michael

Issue Date

23-Jun-15

Keyword(s)

Large amplitude motions, internal rotation

Abstract

Rotational spectra of $alpha$-Methylstyrene, cis-$beta$-Methylstyrene, and trans-$beta$-Methylstyrene were examined to investigate their intrinsic tunneling properties. Theoretical calculations at wB97XD/6-311++G(d,p) level predict only one stable conformer for each molecular system. Spectra were recorded in the frequency range of 10.5 - 22.0 GHz using a cavity based Fourier transform microwave spectrometer. A relaxed potential scan for the methyl torsion at wB97XD/6-311++G(d,p) level of theory was used to estimate the associated barrier for the hindered internal rotation. The program XIAM was used to fit the rotational constants, distortion constants and barrier to methyl internal rotation to the measured transition frequencies of the A and E internal rotation states.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79244

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