Theoretical electronic spectra of 2-aminopurine in vapor and in water
Antonio Carlos Borin
Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes 748, 05508-900 São Paulo, SP, Brazil
Search for more papers by this authorLuis Serrano-Andrés
Instituto de Ciencia Molecular, Universitat de Valéncia, Dr. Moliner 50, Burjassot, ES-46100 Valencia, Spain
Search for more papers by this authorCorresponding Author
Valdemir Ludwig
Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP, Brazil
Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP, BrazilSearch for more papers by this authorKaline Coutinho
Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP, Brazil
Search for more papers by this authorSylvio Canuto
Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP, Brazil
Search for more papers by this authorAntonio Carlos Borin
Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes 748, 05508-900 São Paulo, SP, Brazil
Search for more papers by this authorLuis Serrano-Andrés
Instituto de Ciencia Molecular, Universitat de Valéncia, Dr. Moliner 50, Burjassot, ES-46100 Valencia, Spain
Search for more papers by this authorCorresponding Author
Valdemir Ludwig
Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP, Brazil
Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP, BrazilSearch for more papers by this authorKaline Coutinho
Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP, Brazil
Search for more papers by this authorSylvio Canuto
Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP, Brazil
Search for more papers by this authorAbstract
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*) (1La) 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
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