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A novel computational method for comparing vibrational circular dichroism spectra

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Title: A novel computational method for comparing vibrational circular dichroism spectra
Authors: Shen, Jian jian.shen@sanofi-aventis.com, Zhu, Chengyue1, Reiling, Stephan1, Vaz, Roy1
Source: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Aug2010, Vol. 76 Issue 3/4, p418-422. 5p.
Subjects: Vibrational circular dichroism, Mathematical optimization, Chirality, Infrared spectroscopy, Pinene, Density functionals
Abstract: 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)-(−)-α-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. [Copyright &y& Elsevier]
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Database: Engineering Source
Description
Abstract: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)-(−)-α-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. [Copyright &y& Elsevier]
ISSN:13861425
DOI:10.1016/j.saa.2010.04.014