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Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153
Author(s) -
Improta Roberto,
Barone Vincenzo,
Santoro Fabrizio
Publication year - 2007
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200602907
Subject(s) - ab initio , spectral line , representation (politics) , molecule , solvent , absorption (acoustics) , absorption spectroscopy , computational chemistry , ab initio quantum chemistry methods , chemistry , coumarin , molecular physics , materials science , physics , organic chemistry , optics , quantum mechanics , politics , political science , law
Shapes changed by solvent : An ab initio method for calculating the absorption spectra of large molecules including solvent effects and molecular vibrations shows how the solvent can shift the spectra and modulate their shapes (see picture; black lines: stick representation of absorption spectrum). The computed spectra of coumarin C153 in various solvents agree with the experimental ones.