caa a22 4500 465807437 CHVBK 20180323112106.0 cr unu---uuuuu 170327e19900701xx s 000 0 eng 10.1007/BF00530439 doi (NATIONALLICENCE)springer-10.1007/BF00530439 Mechanism of phototransfer of hydrogen atom in the model H2CO + H2O system [Elektronische Daten] [I. Irgibaeva, B. Minaev, Z. Muldakhmetov] A system modelling the photochemical abstraction of a hydrogen atom by ketones in alcohols is calculated by the semiempirical INDO and MINDO/3 methods with allowance for the configuration interaction in the singly and doubly excited states. The states participating in the elimination reaction and the electronic rearrangement taking place in the course of the reaction are traced on the basis of an analysis of the wave functions and the electron and spin densities. It is established that the state of the ketone which participates in hydrogen abstraction is a lowest triplet state of the nπ* type, which is formed through the avoidance of intersections of several states of different orbital type 3π*, 3nσ* and the charge-transfer state. Plenum Publishing Corporation, 1990 Irgibaeva I. Karaganda University, USSR aut Minaev B. Karaganda University, USSR aut Muldakhmetov Z. Karaganda University, USSR aut Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 25/4(1990-07-01), 441-445 0040-5760 25:4<441 1990 25 11237 https://doi.org/10.1007/BF00530439 text/html Onlinezugriff via DOI 1 brief-communication jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00530439 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Irgibaeva I. Karaganda University, USSR aut NATIONALLICENCE 700 1- Minaev B. Karaganda University, USSR aut NATIONALLICENCE 700 1- Muldakhmetov Z. Karaganda University, USSR aut NATIONALLICENCE 773 0- Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 25/4(1990-07-01), 441-445 0040-5760 25:4<441 1990 25 11237 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer