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Energy Transfer and Bond Dissociation in the o ‐chlorotoluene + H 2 /Cl 2 / HCl Collisions
Author(s) -
Jeong Yun Jeong,
Ree Jongbaik,
Kim Yoo Hang,
Shin Hyung Kyu
Publication year - 2017
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.11201
Subject(s) - intramolecular force , excited state , chemistry , dissociation (chemistry) , intermolecular force , vibration , excitation , bond dissociation energy , atomic physics , molecule , vibrational energy , energy transfer , analytical chemistry (journal) , molecular physics , stereochemistry , physics , organic chemistry , quantum mechanics , chromatography
Energy flow and C–H and C–Cl bond dissociations in o ‐chlorotoluene ( OCT ) in collisions with H 2 , Cl 2 , and HCl are studied using classical trajectory methods. The energy loss by the excited OCT is small, but it increases with increasing total vibrational energy content E T of OCT between 5000 cm −1 and 30000 cm −1 . The energy loss is larger in OCT + HCl collision than in OCT + H 2 or OCT + Cl 2 . The difference is mainly due the near‐resonant conditions between the vibration of the incident molecule and the C–H or C–Cl vibrations. Intermolecular energy transfer occurs through vibration–translation ( V–T ) and vibration–vibration ( V–V ) pathways. The intramolecular energy flow between C–H and C–Cl in highly excited OCT (60000–60300 cm −1 ) leads to bond dissociation. The probabilities of C–H and C–Cl dissociation are 10 −5 –10 −1 and increase exponentially with increasing vibrational excitation of OCT. The probabilities are found to increase when the incident molecule becomes heavier.