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Photophysics of tz Adenine and tz Guanine fluorescent nucleobases embedded into DNA and RNA.
Beal, Roiney; Valverde, Danillo; Gonçalvez, Paulo F B; Borin, Antonio Carlos.
Afiliação
  • Beal R; Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, RS, Brazil.
  • Valverde D; Unité de Chimie Physique Théorique et Structurale, Namur Institute of Structured Matter, Université de Namur, Namur, Belgium.
  • Gonçalvez PFB; Grupo de Química Teórica e Computacional, Universidade Federal do Rio Grande do Sul-UFRGS, Porto Alegre, RS, Brazil.
  • Borin AC; Department of Fundamental Chemistry, Institute of Chemistry, University of São Paulo, São Paulo, SP, Brazil.
J Comput Chem ; 44(29): 2246-2255, 2023 11 05.
Article em En | MEDLINE | ID: mdl-37486177
UV-VIS photoinduced events of tz A and tz G embedded into DNA and RNA are described by combining the Extended Multi-State Second-Order Perturbation Theory (XMS-CASPT2) and electrostatic embedding molecular mechanics methods (QM/MM). Our results point out that the S1 1 (ππ* La ) state is the bright state in both environments. After the photoexcitation to the S1 1 (ππ* La ) state, the electronic population evolves barrierless towards its minimum, from where the excess of energy can be dissipated by fluorescence. As the minimum energy crossing point structure between the ground and first bright states lies in a high-energy region, the direct internal conversion to the ground state is an unviable mechanism. Other spectroscopic properties (for instance, absorption and Stokes shifts) and comparisons with photochemical properties of canonical nucleobases are also provided.
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Adenina / Guanina Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Brasil

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Adenina / Guanina Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Brasil