Computational Chemistry: Abstracts CC01-CC37

The vibrational optical activity of ac hiral transition metal complex, namely Λ-Rhodium-tris-ethylenediamine is investigated within aDensity Functional response Theory [1].Making use of the availability of VCD and ROAexperimental spectra, amethodological study allowed us to determine apracticable computational approach for an accurate analysis of the spectra of the solvated molecule.Givent he critical role played by the environment and by conformational effects [2, 3], the study involved ac omplete conformational analysis as well as the inclusion of the solvent effect via the use of apolarization continuum model [4] and the inclusion of explicit solvent molecules.With this study,we aim to demonstrate that reliable ROAs pectra can be simulated with reasonable computational cost.

Abstract licence: CC BY-NC

7 more references, whose wording the paper’s licence keeps private.

A person counts once a day per paper. We keep no cookie and no address: a reader is a hash that changes every day. Any month under five reads shows no number.