Conformational analysis of R-(+)-3-methylcyclopentanone by IR spectroscopy in para-hydrogen crystal

Al-Basheer, Watheq

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https://hdl.handle.net/2142/50798 Copy

Description

Title

Conformational analysis of R-(+)-3-methylcyclopentanone by IR spectroscopy in para-hydrogen crystal

Author(s)

Al-Basheer, Watheq

Contributor(s)

• Momose, Takamasa
• Miyazaki, Jun
• Toh, Shin Yi

Issue Date

2014-06-19

Keyword(s)

Matrix isolation (and droplets)

Abstract

Para-hydrogen (\chem{pH_2}) soft quantum crystal is an ideal isolation matrix due to its impressive intrinsic properties, i.e. its significant lattice constant, large zero-point vibration as well as its ability to repair itself of crystal defects. To investigate molecular conformation of a chiral ketone, IR spectra of R-(+)-3-methylcyclopentanone (R3MCP), hosted in \chem{pH_2} crystal, were recorded as a function of sample concentration and host \chem{pH_2} crystal temperature over the low deposition range \{3.5-6.0K\}. IR spectra of R3MCP in \chem{pH_2} crystal will be presented and compared against corresponding spectra in Ar matrix as well as IR spectra of the neat crystalline R3MCP at low deposition temperatures. Furthermore, density functional theory calculations of simulated IR spectra for the optimized geometries of R3MCP, equatorial-methyl and axial-methyl conformers are compared against experimental spectra for the purpose of investigating molecular conformation. Upon comparison between theoretical and experimental IR spectra, vibrational modes arising from equatorial and axial conformers have been successfully assigned and related to the individual conformer’s structure.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/50798

DOI

https://doi.org/10.15278/isms.2014.RI12

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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