The tremendous progress of ab-initio quantum chemistry in the last decades has led to an increasing number of applications of quantum mechanical (QM) approaches to the calculation of chiroptical properties [1-7]. The progress has been so large that a ‘‘renaissance’’ in chiroptical methods due to the accuracy and computational efficiency achieved by ab initio QM methods in reproducing experimental data and predicting new ones has been invoked [8]. In this contribution, some peculiar aspects of the computation of chiroptical properties and spectroscopies are remarked through the analysis of case studies, with special emphasis towards the gaining of calculated data directly comparable to experiments, by the inclusion of solvation and vibrational effects.

ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies

EGIDI, FRANCO;Bloino J;CAPPELLI, Chiara
2011

Abstract

The tremendous progress of ab-initio quantum chemistry in the last decades has led to an increasing number of applications of quantum mechanical (QM) approaches to the calculation of chiroptical properties [1-7]. The progress has been so large that a ‘‘renaissance’’ in chiroptical methods due to the accuracy and computational efficiency achieved by ab initio QM methods in reproducing experimental data and predicting new ones has been invoked [8]. In this contribution, some peculiar aspects of the computation of chiroptical properties and spectroscopies are remarked through the analysis of case studies, with special emphasis towards the gaining of calculated data directly comparable to experiments, by the inclusion of solvation and vibrational effects.
Atti del XXIV Congresso Nazionale della Società Chimica Italiana
Universit? del Salento ? Coordinamento SIBA
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/59424
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