title: Mapping molecular conformations with multiple-mode two-dimensional infrared spectroscopy.
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 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.
authors: Department of Chemistry, Rice University, Houston, Texas 77005, United States.
authors: Hongtao
authors: H
authors: Bian
authors: Jiebo
authors: J
authors: Li
authors: Xiewen
authors: X
authors: Wen
authors: Zhigang
authors: Z
authors: Sun
authors: Jian
authors: J
authors: Song
authors: Wei
authors: W
authors: Zhuang
authors: Junrong
authors: J
authors: Zheng
mesh_terms: D008968:Molecular Conformation; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D014753:Vinyl Compounds / Q000737:chemistry*
chemical_list: C559665:1-cyanovinyl acetate; D014753:Vinyl Compounds