title: A novel computational method for comparing vibrational circular dichroism spectra.
abstract: A novel method, SimIR/VCD, for comparing experimental and calculated VCD (vibrational circular dichroism) spectra is developed, based on newly defined spectra similarities. With computationally optimized frequency scaling and shifting, a calculated spectrum can be easily identified to match an observed spectrum, which leads to an unbiased molecular chirality assignment. The time-consuming manual band-fitting work is greatly reduced. With (1S)-(-)-alpha-pinene as an example, it demonstrates that the calculated VCD similarity is correlated with VCD spectra matching quality and has enough sensitivity to identify variations in the spectra. The study also compares spectra calculated using different DFT methods and basis sets. Using this method should facilitate the spectra matching, reduce human error and provide a confidence measure in the chiral assignment using VCD spectroscopy.
authors.affiliation: Chemical and Analytical Science, Sanofi Aventis Inc., 1041 Route 202-206, Bridgewater, NJ 08807, USA. jian.shen@sanofi-aventis.com
authors.forename: Jian
authors.initials: J
authors.lastname: Shen
authors.forename: Chengyue
authors.initials: C
authors.lastname: Zhu
authors.forename: Stephan
authors.initials: S
authors.lastname: Reiling
authors.forename: Roy
authors.initials: R
authors.lastname: Vaz
mesh_terms: D000081008:Bicyclic Monoterpenes; D002942:Circular Dichroism / Q000191:economics / Q000379:methods*; D039821:Monoterpenes / Q000737:chemistry*; D011789:Quantum Theory; D013237:Stereoisomerism
chemical_list: D000081008:Bicyclic Monoterpenes; D039821:Monoterpenes; C005451:alpha-pinene