| Date: | |
| 26 - 31 January 2020, Ventura Beach Marriott in Ventura, CA United States |
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| Title of Event: | |
| Gordon Research Conference on "Molecular and Ionic Clusters" | |
| About the Speaker | |
| Anchal Gahlaut, PhD student, Department of Chemistry | |
| Received a highly prestigious Carl Storm International Diversity (CSID) Award, CSIR Foreign Travel Grant and CCSTDS Travel Fellowship Award | |
| Anchal Gahlaut, Ph.D. Student, working under supervision of Dr. Manikandan Paranjothy, Associate Professor, Department of Chemistry, received the highly pretigious awards from Gordon Research Conferences’ Carl Storm International Diversity (CSID) Award, CSIR Foreign Travel Grant - Sponsored by CSIR India and CCSTDS Travel Fellowship Award- Sponsored by INSA/CSIR/DAE-BRNS-CCSTDS (Centre for Co-operation in Science & Technology among Developing Societies), for their research work entitled “Gas Phase Dissociation Chemistry of Formyl Halides, HXCO (X = F, Cl, Br and I)” at the Gordon Research Conference on “Molecular and Ionic Clusters” held January 26, 2020 - January 31, 2020 at Ventura Beach Marriott in Ventura, CA United States. | |
| Abstract | |
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Gas Phase Dissociation Chemistry of Formyl Halides, HXCO (X = F, Cl, Br and I) Abstract: Formyl halides, HXCO (where X = F, Cl, Br and I) are transient molecules as the dissociation of these halogenated molecules has important consequences in the destruction of the earth’s protective ozone layer. The simplest halide-substituted analogous molecule, HXCO has been subjected to several experimental and theoretical studies.[1] The goal of the present work is to compare the dissociation channels of HXCO at different energies and to know what are the accessible dissociation pathways to understand the role of these species in upper atmospheric reactions. In the present work, ab initio Direct dynamics simulations using B3LYP/6-31G* level of electronic structure theory are performed to further explore the dynamics of HXCO on the ground-state potential energy surface.[2] The major dissociation products observed is HX + CO along with products of few minor dissociation channels. Reactivity, atomic level reaction mechanisms, and product branching ratios are examined as a function of total excitation energy. Rate constants have been computed using conventional and variational transition state theory for the unimolecular decomposition of HXCO over the range of energies at which the dynamics simulations are performed. A possible roaming mechanism, similar to dissociation of formaldehyde, is identified with both X and H undergoing roaming motion. |
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