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

Hongtao Bian, Jiebo Li, Xiewen Wen, Zhigang Sun, Jian Song, Wei Zhuang, Junrong Zheng

Department of Chemistry, Rice University, Houston, Texas 77005, United States.

The journal of physical chemistry. A 2011 Apr 21

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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 CCl(4) 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.

Citation

Hongtao Bian, Jiebo Li, Xiewen Wen, Zhigang Sun, Jian Song, Wei Zhuang, Junrong Zheng. Mapping molecular conformations with multiple-mode two-dimensional infrared spectroscopy. The journal of physical chemistry. A. 2011 Apr 21;115(15):3357-65