University of Illinois Urbana-Champaign

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

Gurusinghe, Ranil M.

Content Files
1147.pdf
420949.pptx

Permalink

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

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
Date of Ingest
2016-01-05T20:07:08Z
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
Genre of Resource
Conference Paper / Presentation
Language
English
Permalink
http://hdl.handle.net/2142/79244

Owning Collections

Abstracts & Presentations - 2015 International Symposium on Molecular Spectroscopy PRIMARY