Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 115, Issue 15, Pages 3357-3365Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp200516P
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Funding
- Rice University
- Welch foundation
- DICP
- NSFC
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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.
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