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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.