Effect of histidine on the sensitized generation of singlet oxygen in the complexes with chlorophyll

Autor:	K. S. Davydov, A. V. Lobanov, G. I. Kobzev
Rok vydání:	2013
Předmět:	Singlet oxygen Intermolecular force chemistry.chemical_element General Chemistry Photochemistry Oxygen Dissociation (chemistry) chemistry.chemical_compound Dipole Reaction rate constant chemistry Excited state Molecule Physics::Chemical Physics
Zdroj:	Russian Chemical Bulletin. 62:1442-1449
ISSN:	1573-9171 1066-5285
DOI:	10.1007/s11172-013-0207-x
Popis:	The energies of the intermolecular interactions of an O2 molecule in the ground and excited states with the electron-excited and non-excited model complexes of chlorophyll were calculated using the DFT, CASSCF, SA-CASSCF, MCQDPT2, and XMCQDPT2 methods. The activation energies of formation and dissociation of the oxygen complexes were estimated. The radiative electric dipole moments of (0 → 0) spin-allowed S → S, T → T, and spin-forbidden S → T transitions were calculated taking into account the spin-orbit coupling, and rate constants of nonradiative transitions that determine the generation and deactivation of the O2 molecule (1Δg) were evaluated. The effect of histidine on the probability of singlet oxygen generation sensitized by the model chlorophyll complex was considered in detail.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c9fdaf4d7409a1fe51c37ee39789b61b https://doi.org/10.1007/s11172-013-0207-x Zobrazit plný text záznamu Full text from SpringerLink