PhCH_2(N_2O)^+ cation revisited (CROSBI ID 482746)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
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