Theoretical Study of the Reactions of H Atoms with CH3 I and CH2 I2

The Journal of Physical Chemistry. a
Dorra KhiriFlorent Louis

Abstract

High level ab initio methods have been used to provide reliable kinetic data for the H + CH3I and H + CH2I2 gas-phase reactions. The (H, I)-abstraction and I-substitution reaction pathways were identified. The structures were determined on the potential energy surface at the MP2/aug-cc-pVTZ level of theory. The energetics was then refined using the coupled cluster theory. For the iodinated species, the spin-orbit coupling was calculated using the MRCI approach. The core valence and the scalar relativistic corrections were considered. Thermal rate constants were reported using the canonical transition-state theory (TST) and compared to computed values with the canonical variational transition-state theory (CVT) using the zero curvature tunneling (ZCT) and the small curvature tunneling (SCT) corrections over a wide temperature range (250-2500 K) to show the importance of quantum tunneling effects at low temperatures. They are given by the following expressions for the overall reactions using the CVT/SCT method: kH+CH3I( T) = 1.07 × 10-17 × T2.13 exp(2.68 (kJ mol-1)/ RT) and kH+CH2I2( T) = 5.73 × 10-21 × T2.97 exp(3.15 (kJ mol-1)/ RT). The I-abstraction is predicted to be the major pathway for both H + CH3I and H + CH2I2 reactions...Continue Reading

References

Jul 23, 2004·The Journal of Chemical Physics·Hrant P Hratchian, H Bernhard Schlegel
Jun 16, 2005·Journal of the American Chemical Society·David A DixonGary J Schrobilgen
Jul 13, 2006·The Journal of Physical Chemistry. a·Shinichi EnamiKenichi Tonokura
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May 20, 2011·Physical Chemistry Chemical Physics : PCCP·Shaoliang ZhangCornelius Zetzsch
Jan 1, 2005·Journal of Chemical Theory and Computation·H P Hratchian, H B Schlegel
Jan 2, 2018·The Journal of Physical Chemistry. a·Camille FortinFlorent Louis

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