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Theoretical electronic spectra of 2‐aminopurine in vapor and in water
Author(s) -
Borin Antonio Carlos,
SerranoAndrés Luis,
Ludwig Valdemir,
Coutinho Kaline,
Canuto Sylvio
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20967
Subject(s) - solvation , chemistry , absorption spectroscopy , spectral line , absorption (acoustics) , tautomer , aqueous solution , quantum chemical , atomic electron transition , monte carlo method , atomic physics , computational chemistry , physics , molecule , quantum mechanics , optics , stereochemistry , statistics , mathematics , organic chemistry
The accurate quantum chemical CASSCF and CASPT2 methods combined with a Monte Carlo procedure to mimic solvation effects have been used in the calculation of the spectroscopic properties of two tautomers of 2‐aminopurine (2AP). Absorption and emission spectra have been simulated both in vacuum and in aqueous environment. State and transition energies and properties have been obtained with high accuracy, leading to the assignment of the most important spectroscopic features. The lowest‐lying 1 (π,π*) ( 1 L a ) state has been determined as responsible for the first band in the absorption spectrum and also for the strong fluorescence observed for the system in water. The combined approach used in the present work gives quantitatively accurate results. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006