TY - JOUR

T1 - Quantum chemistry of OsCl 6 2- photoaquation products and the reaction scheme

AU - Rogozina, Marina V.

AU - Matveeva, Svetlana G.

AU - Glebov, Evgeni M.

AU - Fedunov, Roman G.

PY - 2019/5/1

Y1 - 2019/5/1

N2 - Quantum chemical calculations (CASSCF and XMCQDPT level of theory, IMCP-SR1 and SBKJC basis sets) of the structures and electronic absorption spectra of the Os IV Cl 5 (H 2 O) - and Os IV Cl 5 (OH) 2- complexes, which are the products of Os IV Cl 6 2- photoaquation, were performed. The satisfactory agreement between the experimental and calculated spectra was achieved using both triplet and quintet manifolds. The dissociation of the aquacomplex with the formation of the hydroxocomplex was explained by the thermochemical data.

AB - Quantum chemical calculations (CASSCF and XMCQDPT level of theory, IMCP-SR1 and SBKJC basis sets) of the structures and electronic absorption spectra of the Os IV Cl 5 (H 2 O) - and Os IV Cl 5 (OH) 2- complexes, which are the products of Os IV Cl 6 2- photoaquation, were performed. The satisfactory agreement between the experimental and calculated spectra was achieved using both triplet and quintet manifolds. The dissociation of the aquacomplex with the formation of the hydroxocomplex was explained by the thermochemical data.

KW - X-ALPHA METHOD

KW - PLATINUM(III) COMPLEX-IONS

KW - LASER FLASH-PHOTOLYSIS

KW - MODEL CORE POTENTIALS

KW - PHOTOCHEMICAL PROCESSES

KW - STRUCTURE ELUCIDATION

KW - PULSE-RADIOLYSIS

KW - AQUO LIGANDS

KW - EXCITATION

KW - REDUCTION

UR - http://www.scopus.com/inward/record.url?scp=85065883921&partnerID=8YFLogxK

U2 - 10.1039/c8pp00553b

DO - 10.1039/c8pp00553b

M3 - Article

C2 - 30758006

AN - SCOPUS:85065883921

VL - 18

SP - 1122

EP - 1129

JO - Photochemical and Photobiological Sciences

JF - Photochemical and Photobiological Sciences

SN - 1474-905X

IS - 5

ER -