Theoretical Study of the Ti–Cl Bond Cleavage Reaction in TiCl4

Theoretical Study of the Ti–Cl Bond Cleavage Reaction in TiCl4

In this work the kinetics of the TiCl4 ⇌ TiCl3 + Cl reaction is studied theoretically. A variable-reaction coordinate transition-state theory (VRC-TST) is used to calculate the high-pressure limit rate coefficients. The interaction energy surface for the VRC-TST step is sampled directly at the caspt...

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Bibliographic Details
Main Authors: Nurkowski, Daniel, Jasper, Ahren W., Akroyd, Jethro, Kraft, Markus
Other Authors: School of Chemical and Biomedical Engineering
Format: Article
Language:English
Published: 2017
Subjects:
Rate constant
TiCl4
Online Access:https://hdl.handle.net/10356/86516
http://hdl.handle.net/10220/44056
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Institution: Nanyang Technological University
Language: English

Internet

https://hdl.handle.net/10356/86516
http://hdl.handle.net/10220/44056

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