Computation of spectroscopic parameters is rapidly evolving from a highly specialized research field into a versatile tool, capable of providing a crucial aid for the interpretation of exptl. information. The present paper focuses on the application of computed spectroscopic parameters in org. chem., both in terms of assignment of obsd. transitions, and also in the more demanding task of discrimination among alternative structural hypotheses. The impact of dynamical and environmental effects, and some computational approaches that allow to properly take into account their influence on specific spectroscopic parameters, are also discussed based on some recent examples from the authors' experience.

Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems / Barone, Vincenzo; P., Cimino; Crescenzi, Orlando; Pavone, Michele. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 811:1-3(2007), pp. 323-335. [10.1016/j.theochem.2006.12.056]

Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems

BARONE, VINCENZO;CRESCENZI, ORLANDO;PAVONE, MICHELE
2007

Abstract

Computation of spectroscopic parameters is rapidly evolving from a highly specialized research field into a versatile tool, capable of providing a crucial aid for the interpretation of exptl. information. The present paper focuses on the application of computed spectroscopic parameters in org. chem., both in terms of assignment of obsd. transitions, and also in the more demanding task of discrimination among alternative structural hypotheses. The impact of dynamical and environmental effects, and some computational approaches that allow to properly take into account their influence on specific spectroscopic parameters, are also discussed based on some recent examples from the authors' experience.
2007
Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems / Barone, Vincenzo; P., Cimino; Crescenzi, Orlando; Pavone, Michele. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 811:1-3(2007), pp. 323-335. [10.1016/j.theochem.2006.12.056]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/102087
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