Ionization of chlorophyll-c(2) in liquid methanol
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
|---|---|
| Data(s) |
06/11/2013
06/11/2013
2012
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| Resumo |
The ionization of chlorophyll-c(2) in liquid methanol was investigated by a sequential quantum mechanical/Monte Carlo approach. Focus was placed on the determination of the first ionization energy of chlorophyll-c(2). The results show that the first vertical ionization energy (IE) is red-shifted by 0.47 +/- 0.24 eV relative to the gas-phase value. The red-shift of the chlorophyll-c(2) IE in the liquid phase can be explained by Mg center dot center dot center dot OH hydrogen bonding and long-ranged electrostatic interactions in solution. The ionization threshold for chlorophyll-c2 in liquid methanol is close to 6 eV. (C) 2012 Elsevier B.V. All rights reserved. FCT (Portugal) CNPq CAPES FAPESP INCTFCx nBioNet (Brazil) |
| Identificador |
CHEMICAL PHYSICS LETTERS, AMSTERDAM, v. 546, pp. 67-73, 2012 0009-2614 http://www.producao.usp.br/handle/BDPI/42110 10.1016/j.cplett.2012.07.040 |
| Idioma(s) |
eng |
| Publicador |
ELSEVIER SCIENCE BV AMSTERDAM |
| Relação |
CHEMICAL PHYSICS LETTERS |
| Direitos |
closedAccess Copyright ELSEVIER SCIENCE BV |
| Palavras-Chave | #DENSITY FUNCTIONALS #MAGNESIUM-PORPHYRIN #BASIS SETS #POTENTIALS #ENERGY #ATOM #STATES #WATER #TETRAPHENYLPORPHINE #THERMOCHEMISTRY #TERMOQUÍMICA; ENERGIA; IONIZAÇÃO DE GASES #CHEMISTRY, PHYSICAL #PHYSICS, ATOMIC, MOLECULAR & CHEMICAL |
| Tipo |
article original article publishedVersion |
