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Quantum chemical study of the reaction of NH4+ with alkylmercury halides in the gas phase

โœ Scribed by Dmitri C. Zagorevskii; Yuri S. Nekrasov; Nikolai I. Raevski

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
289 KB
Volume
27
Category
Article
ISSN
1076-5174

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โœฆ Synopsis

Calculations on the thermochemistry of reactions between NH,' ions and

EtHgX molecules (X = C1, Br, I) were performed by the MNDO method. The calculations showed the p i b l e existence of two stable isomers of composition [ EtHgX, NH, 1 + namely [ EtHgX -.HNH, 1 + and [ EtHg(NH,)XH I +. Protonation of EtHgX and of CH,=CHHgX by NH4+ is characterized by high exothermicity.

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## Abstract The reaction mechanism of OBrO with OH has been studied using the B3LYP/6โ€311+G(d,p) and the highโ€level electronโ€correlation CCSD(T)/6โ€311+G(d,p) at singleโ€point. The results show that the title reaction could probably proceed by four possible schemes, generating HOBr+O~2~, HBr+O~3~, Br