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Understanding Propyl-cyanide and its isomers Formation: Ab initioStudy of the Reaction Kinetics

AuthorsKerkeni, B.; Senent, María Luisa
Issue Date14-Apr-2019
CitationLaboratory Astrophysics: From Observations to Interpretation (2019)
AbstractA variety of molecules (180) have been detected in the interstellar medium (ISM) [1]. Many are organicwith carbon backbone. Iso-propyl cyanide (i-C3H7CN) a branched alkyl molecule was recently observed [2] inthe ISM. The molecule was detected in a giant gas cloud called Sagittarius B2, an active region of ongoing starformation in the centre of the Milky Way. Its abundance is 0.4 times higher than its straight-chain structureisomer, suggests that branched molecules may be generally abundant in the ISM. Propyl cyanide (C3H7CN)is the smallest alkyl cyanide that exists in several distinct isomers. i-propyl cyanide is the largest and mostcomplex organic molecule found to date - and the only one to share the branched atomic backbone of aminoacid: some of the building blocs of life.However the routes leading to the formation of the different propyl cyanide isomers are not clear. There is aneed to accurately determine the energetics, reaction barriers, and ultimately rate constants for such complexchemistry processes, in gas and on the icy mantle of dust grains. Our goal in this work is to understand thephysical and chemical processes by which new complex organic molecules such as i-C3H7CN and n-C3H7CNform in the interstellar medium. We investigated the different reaction paths for their formation routes fromab initio, and kinetic calculations points of view. We considered the gas phase formation of the propyl-cyanideisomers from the bimolecular reaction of HCN with CH3CHCH2. The considered mechanism involves two-stepreaction for each isomer.We employed UCCSD(T)/aug-cc-pVTZ//UMP2(full)/aug-cc-pVTZ methodology to predict the structureof the formed species and the reaction energetics. Rate constants including quantum effects were calculated forthe [200-2000K] temperature range.
DescriptionIAU Symposium 350, Jesus College, Cambridge, UK, April 14th ? 19th 2019
Appears in Collections:(CFMAC-IEM) Comunicaciones congresos
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