The impressive advances of computational spectroscopy in most recent years are providing robust and user-friendly multifrequency virtual spectrometers, which can also be used by nonspecialists to complement experimental studies. At the heart of these developments there are latest-generation models based on Density Functional Theory for the proper treatment of stereo-electronic effects, coupled to the polarizable continuum model to deal with bulk solvent effects, and low-order perturbative treatments of anharmonic effects. Continuing our efforts to increase the range of application of virtual spectrometers, we report here about chiroptical spectroscopies with special reference to optical rotation and vibrational circular dichroism. The capabilities and possible limitations of our latest tool will be analyzed for the specific case of (S)-nicotine in vacuo and in different solvents.

Development of a Virtual Spectrometer for Chiroptical Spectroscopies: the Case of Nicotine

CAPPELLI, CHIARA;
2013

Abstract

The impressive advances of computational spectroscopy in most recent years are providing robust and user-friendly multifrequency virtual spectrometers, which can also be used by nonspecialists to complement experimental studies. At the heart of these developments there are latest-generation models based on Density Functional Theory for the proper treatment of stereo-electronic effects, coupled to the polarizable continuum model to deal with bulk solvent effects, and low-order perturbative treatments of anharmonic effects. Continuing our efforts to increase the range of application of virtual spectrometers, we report here about chiroptical spectroscopies with special reference to optical rotation and vibrational circular dichroism. The capabilities and possible limitations of our latest tool will be analyzed for the specific case of (S)-nicotine in vacuo and in different solvents.
F., Egidi; J., Bloino; Cappelli, Chiara; V., Barone
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/209087
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