Quantum-Chemical Modeling of Species of Environmental Interest: cis- and trans-CH₃C₃H₄CH₂OH and the CH₃ĊHCH₂ĊHCH₂OH Biradical

BADENES, MARÍA PAULA; MONASCAL, YELJAIR

Desarrollado en forma virtual (Twitter)

Congreso; LatinXChem; 2020

LatinXChem

The molecular structures, internal rotational barriers and thermochemical properties of the cis- and trans-isomers of 2-methylcyclopropane methanol, CH₃C₃H₄CH₂OH, were studied by quantum-chemical calculations. Standard enthalpies of formation of -36.80, -38.04 and 15.50 kcal mol⁻¹ were derived for the most stable conformers of cis- and trans-CH₃C₃H₄CH₂OH and the related singlet biradical, CH₃ĊHCH₂ĊHCH₂OH. Besides, values of -41.18 and -42.95 kcal mol⁻¹ were computed for cis- and trans-2-penten1-ol as final products of the thermal decomposition of cis-CH₃C₃H₄CH₂OH. For this reaction, enthalpies changes of 52.30, -4.38 and -6.15 kcal mol⁻¹ were estimated at 298 K for the formation of the CH₃ĊHCH₂ĊHCH₂OH intermediate and cis- and trans-CH₃CH₂CH=CHCH₂OH products, respectively. All the results were derived from isodesmic reactions using the G3(MP2)//B3LYP/6-311++G(3df,3pd) composite method.