Solvatochromic Shift of the pi -> pi* Transition in All-Trans, Cis-13, Cis-11, Cis-9, and Cis-7 Retinal Isomers Induced by Water and Methanol
Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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Data(s) |
20/10/2012
20/10/2012
2010
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Resumo |
The solvatochromic shift of the lowest singlet it pi -> pi* electronic transition in the all-trans, cis-13, cis-11, cis-9, and cis-7 retinal isomers were computed under the influence of water, methanol, and benzene solvents. Excitation energies were calculated in gas phase and in solution. The calculations in solution were performed considering the sequential Monte Carlo (MC) /Quantum Mechanical approach. The MC simulations were performed considering the full retinal isomer molecules and 900 water molecules, 900 methanol, or 400 benzene ones. The OPLS/AA parametrization was chosen for retinal, methanol, and benzene molecules and the SPC model was used for water one. From the MC calculations 100 independent configurations were selected, with 100 solvent molecules in thermodynamical equilibrium at T = 298.15 K. Average point-charges were obtained from those independent configurations for water, methanol, and benzene solvent. TDDFT and CASSCF//CASPT2 methodologies were used to compute the vertical excitation energy of the retinal isomers in different environment. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2076-2087, 2010 |
Identificador |
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.110, n.11, Special Issue, p.2076-2087, 2010 0020-7608 http://producao.usp.br/handle/BDPI/31050 10.1002/qua.22622 |
Idioma(s) |
eng |
Publicador |
JOHN WILEY & SONS INC |
Relação |
International Journal of Quantum Chemistry |
Direitos |
restrictedAccess Copyright JOHN WILEY & SONS INC |
Palavras-Chave | #retinal #Monte Carlo #solvation #excited states #TDDFT #CASPT2 #2ND-ORDER PERTURBATION-THEORY #EXCITED-STATE RELAXATION #AB-INITIO #ISOMERIZATION PATH #VISUAL EXCITATION #MOLECULAR BASIS #MINIMAL MODEL #BASIS-SETS #CHROMOPHORE #PHOTOISOMERIZATION #Chemistry, Physical #Mathematics, Interdisciplinary Applications #Physics, Atomic, Molecular & Chemical |
Tipo |
article proceedings paper publishedVersion |