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• W2126385550 endingPage "12021" @default.
• W2126385550 startingPage "12013" @default.
• W2126385550 abstract "Density functional theory calculations are performed to examine the regio and stereoselective preferences in [4+2] cycloaddition reactions of vinyl cyclopentadiene (1 and 2) and vinyl heterocyclic (1-N, 1-O, 1-S, 2-N, 2-O and 2-S) systems with maleic anhydride. Stepwise and concerted pathways of model systems 1 and 2 as dienes with ethylene as dienophile reveal that the reactions proceed through asynchronous and concerted pathway. 3-Vinyl systems (2) are predicted to be more reactive compared to 2-vinyl systems (1). The regio and stereoselective preferences are evaluated based on activation energies, reaction energies, density functional based descriptors and atoms in molecules analysis. In all cases, extra-annular cycloadducts are more feasible compared to intra-annular cycloadducts. Stereoselectivity depends on the favorable secondary orbital interactions. Solvents such as water, tetrahydrofuran, acetone, and dimethyl sulphoxide are employed to understand the effects of solvents on the cycloadduct formation. The computational results thus obtained are compared with the earlier experimental observations that are available." @default.
• W2126385550 created "2016-06-24" @default.
• W2126385550 creator A5023579126 @default.
• W2126385550 creator A5042534009 @default.
• W2126385550 date "2009-09-30" @default.
• W2126385550 modified "2023-09-23" @default.
• W2126385550 title "Estimating Regio and Stereoselectivity in [4+2] Cycloadditions of Vinyl-Substituted Cyclic Dienes with Maleic Anhydride" @default.
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• W2126385550 doi "https://doi.org/10.1021/jp9038072" @default.
• W2126385550 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19791752" @default.
• W2126385550 hasPublicationYear "2009" @default.
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