Mapping molecular conformations with multiple-mode two-dimensional infrared spectroscopy

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Hongtao Bian
  • Jiebo Li
  • Zhigang Sun
  • Jian Song
  • Wei Zhuang
  • Junrong Zheng

Detail(s)

Original languageEnglish
Pages (from-to)3357-3365
Journal / PublicationJournal of Physical Chemistry A
Volume115
Issue number15
Publication statusPublished - 21 Apr 2011
Externally publishedYes

Abstract

The multiple-mode two-dimensional infrared (2D-IR) spectrum in a broad frequency range from 1000 to 3200 cm?1 of a 1-cyanovinyl acetate solution in CCl4 is reported. By analyzing its relative orientations of the transition dipole moments of normal modes that cover vibrations of all chemical bonds, the three-dimensional molecular conformations and their population distributions of 1-cyanovinyl acetate are obtained, with the aid of quantum chemistry calculations that translate the experimental transition dipole moment cross angles into the cross angles among chemical bonds. © 2011 American Chemical Society.

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Citation Format(s)

Mapping molecular conformations with multiple-mode two-dimensional infrared spectroscopy. / Bian, Hongtao; Li, Jiebo; Wen, Xiewen et al.

In: Journal of Physical Chemistry A, Vol. 115, No. 15, 21.04.2011, p. 3357-3365.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review