Pregled bibliografske jedinice broj: 75894
PhCH_2(N_2O)^+ cation revisited
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 (poster, međunarodna recenzija, sažetak, znanstveni)
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Naslov
PhCH_2(N_2O)^+ cation revisited
Autori
Zrinski, Irena ; Maskill, Howard ; Eckert-Maksić, Mirjana
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
8th European Symposium on Organic Chemistry : ESOR-8 : Programme and Abstracts
/ Eckert-Maksić, Mirjana ; Glasovac, Zoran ; Zrinski, Irena - Zagreb : Institut Ruđer Bošković, 2001, 183-183
Skup
European Symposium on Organic Chemistry (8 ; 2001)
Mjesto i datum
Dubrovnik, Hrvatska; Cavtat, Hrvatska, 01.09.2001. - 06.09.2001
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
PhCH_2(N_2O)^+ cation; ab initio calculations; IPCM solvation effects
Sažetak
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.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
