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• W2034789535 abstract "The potential energy surface for C4H5+ as calculated by ab initio molecular orbital theory is reported at two levels of theory, HF/6-31G(d,p) and MP2(full)/6-311G(d,p). Fourteen minima have been located at HF/6-31G(d,p), but inclusion of electron correlation reduced this number to nine. The methylcyclopropenyl cation, 1, is the global minimum, and the 2-cyclobutenyl (2), α-vinylvinyl (3), γ-methylpropargyl (4), α-methylpropargyl (5), and 1-cyclobutenyl (6) cations are 9.1, 19.9, 25.3, 27.5, and 26.9 kcal/mol, respectively, above 1. Eleven transition structures, permitting interconversion between the nine minima, are reported. Enthalpies of formation (in kcal/mol) calculated at MP4SDTQ/6-311++G(2df,p) are 231.4 for 1, 241.7 for 2, 246.9 for 3, 255.7 for 5, 259.9 for 6, and 264.3 for 7." @default.
• W2034789535 created "2016-06-24" @default.
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• W2034789535 date "1996-01-01" @default.
• W2034789535 modified "2023-10-11" @default.
• W2034789535 title "The C₄H₅⁺ Potential Energy Surface. Structure, Relative Energies, and Enthalpies of Formation of Isomers of C₄H₅⁺" @default.
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• W2034789535 doi "https://doi.org/10.1021/jo952199h" @default.
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