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- W2023507667 abstract "Ab initio molecular orbital calculations with split-valence plus polarization basis sets and incorporating electron correlation and zero-point energy corrections have been used to examine possible equilibrium structures on the [C2H7N]+˙ surface. In addition to the radical cations of ethylamine and dimethylamine, three other isomers were found which have comparable energy, but which have no stable neutral counterparts. These are documentclass{article}pagestyle{empty}begin{document}$ mathop {rm C}limits^{rm .} {rm H}_{rm 2} {rm CH}_{rm 2} mathop {rm N}limits^{rm + } {rm H}_{rm 3} $end{document}, documentclass{article}pagestyle{empty}begin{document}$ {rm CH}_{rm 3} mathop {rm C}limits^{rm .} {rm H}mathop {rm N}limits^{rm + } {rm H}_{rm 3} $end{document}anddocumentclass{article}pagestyle{empty}begin{document}$ {rm CH}_{rm 3} mathop {rm N}limits^{rm + } {rm H}_{rm 2} mathop {rm C}limits^. {rm H}_{rm 2} {rm }, $end{document} with calculated energies relative to the ethylamine radical cation of −33, −28 and 4 kJ mol−1, respectively. Substantial barriers for rearrangement among the various isomers and significant binding energies with respect to possible fragmentation products are found. The predictions for documentclass{article}pagestyle{empty}begin{document}$ mathop {rm C}limits^. {rm H}_{rm 2} {rm CH}_{rm 2} mathop {rm N}limits^ + {rm H}_{rm 3} $end{document} and documentclass{article}pagestyle{empty}begin{document}$ {rm CH}_{rm 3} mathop {rm C}limits^{rm .} {rm H}mathop {rm N}limits^{rm + } {rm H}_{rm 3}$end{document} are consistent with their recent observation in the gas phase. The remaining isomer, documentclass{article}pagestyle{empty}begin{document}$ {rm CH}_{rm 3} mathop {rm N}limits^{rm + } {rm H}_{rm 2} mathop {rm C}limits^{rm .} {rm H}_{rm 2} {rm },$end{document}is also predicted to be experimentally observable." @default.
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- W2023507667 date "1987-07-01" @default.
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- W2023507667 title "Structures and relative energies of gas-phase [C2H7N]+˙ radical cations" @default.
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- W2023507667 doi "https://doi.org/10.1002/oms.1210220709" @default.
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