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PhCH_2(N_2O)^+ cation revisited (CROSBI ID 482746)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Zrinski, Irena ; Maskill, Howard ; Eckert-Maksić, Mirjana PhCH_2(N_2O)^+ cation revisited // 8th European Symposium on Organic Chemistry : ESOR-8 : Programme and Abstracts / Eckert-Maksić, Mirjana ; Glasovac, Zoran ; Zrinski, Irena (ur.). Zagreb: Institut Ruđer Bošković, 2001. str. 183-183

Podaci o odgovornosti

Zrinski, Irena ; Maskill, Howard ; Eckert-Maksić, Mirjana

engleski

PhCH_2(N_2O)^+ cation revisited

PhCH_2(N_2O)^+ cation has been proposed as a potential intermediate in solvolysis of benzyl azoxytosylate. Based on experimental evidence and results of HF/3-21G calculations the structure of the ion was assigned to the isomer 1a. The results of the higher level ab initio calculation (MP2/6-311+G**//MP2/6-31G**) to be presented here indicate, however, that isomer 1a is slightly less stable (by ~ 1 kcal mol^-^1) than isomer 1b in the gas phase. It is also shown that solvation effects estimated within framework of IPCM continuum solvation model lead to a reversal of their relative stabilities in water. Structural features of 1a and 1b and possibility of interconversion between two isomers will be discussed.

PhCH_2(N_2O)^+ cation; ab initio calculations; IPCM solvation effects

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Podaci o prilogu

183-183.

2001.

objavljeno

Podaci o matičnoj publikaciji

8th European Symposium on Organic Chemistry : ESOR-8 : Programme and Abstracts

Eckert-Maksić, Mirjana ; Glasovac, Zoran ; Zrinski, Irena

Zagreb: Institut Ruđer Bošković

Podaci o skupu

European Symposium on Organic Chemistry (8 ; 2001)

poster

01.09.2001-06.09.2001

Dubrovnik, Hrvatska; Cavtat, Hrvatska

Povezanost rada

Kemija