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Reaction mechanism of hydrogen cyanide catalyzed by gas‐phase titanium
Author(s) -
Wang Xiaoli,
Wang Yongcheng,
Li Shuang,
Zhang Yuwei
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25412
Subject(s) - chemistry , catalysis , reaction mechanism , reactivity (psychology) , molecule , computational chemistry , hydrogen atom , molecular orbital , hydrogen cyanide , product distribution , gas phase , group (periodic table) , inorganic chemistry , organic chemistry , medicine , alternative medicine , pathology
Abstract To explore the details of the reaction mechanism of Ti atom with HCN, the reactive site and reactivity have been predicted first, the potential energy surfaces have been systematically studied at different theoretical levels. Four different reaction pathways and product distribution are discussed by means of the activation strain model and Curtin–Hammett principle. In addition, the structures, bonding properties and the frontier molecular orbital interaction diagrams of main stationary points were analyzed by atoms in molecules and natural bond orbital. The results show that for this system, there are four reaction pathways, in which path b (HCNTi→IM1→TS1→IM2→T2b→IM4) is the most favorable pathway.