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Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation

  • Guy Grant
    ,
  • Neil A. Macleod
    ,
  • Patrick Butz
    ,
  • John P. Simons
    ,
  • Christopher M. Baker
    ,
  • George E. Tranter
Research Output: Contribution to journal Article Peer-review

Abstract

A computational (ab initio and molecular dynamics) and experimental exploration of the relative importance of molecular conformation and explicit solvent effects on the electronic circular dichroism (ECD) of chiral molecules, is presented. The exploration includes an assessment of the validity of angular correlation (sector) rules linking ECD to molecular conformation. It is based upon studies of 1-(R) phenylethanol (including its Raman optical activity spectrum), the corresponding 'benchmark' base, 1-(R)-phenylethylamine and its protonated cation; their hydrated clusters in the gas phase; and their non-polar and aqueous solutions.

Publication Information

Output type

Research Output: Contribution to journal Article Peer-review

Original language

English

Pages from-to (Number of pages)

Pages 1432-1440

Journal (Volume, Issue Number)

Physical Chemistry Chemical Physics (Volume 7, Issue 7)

Publication milestones

  • Published - 07/04/2005

Publication status

Published - 07/04/2005

ISSN

1463-9076

External Publication IDs

  • handle.net: 10547/294524
  • Scopus: 17144395929

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