University of Illinois Urbana-Champaign

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

Al-Basheer, Watheq

Content Files
RI12_Abstract.pdf
RI12_Abstract.txt
RI12_Presentation.pptx

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

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)
Date of Ingest
  • 2014-09-17T16:54:56Z
  • 2015-04-14T18:40:50Z
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
Genre of Resource
Conference Paper / Presentation
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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Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY