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

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 experimental information. The present paper focuses on the application of computed spectroscopic parameters in organic chemistry, both in terms of assignment of observed 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.