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Quantum chemical study of the reaction of NH 4 + with alkylmercury halides in the gas phase
Author(s) -
Zagorevskii Dmitri C.,
Nekrasov Yuri S.,
Raevski Nikolai I.
Publication year - 1992
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210270505
Subject(s) - mndo , thermochemistry , chemistry , halide , protonation , gas phase , standard enthalpy of formation , molecule , ion , quantum chemical , quantum chemistry , inorganic chemistry , medicinal chemistry , computational chemistry , organic chemistry , supramolecular chemistry
Calculations on the thermochemistry of reactions between NH 4 + ions and EtHgX molecules (X = Cl, Br, I) were performed by the MNDO method. The calculations showed the possible existence of two stable isomers of composition [EtHgX, NH 4 ] + namely [EtHgX…HNH 3 ] + and [EtHg(NH 3 )XH] + . Protonation of EtHgX and of CH 2 CHHgX by NH 4 + is characterized by high exothermicity.