Matrix infrared spectra and density functional calculations of the H _2CCN and H_2CNC radicals produced from CH_3CN

Cho H.-G.; Andrews L.

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Matrix infrared spectra and density functional calculations of the H _2CCN and H_2CNC radicals produced from CH_3CN

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The H_2CCN and H_2CNC radicals are observed in matrix IR spectra from acetonitrile exposed to radiation from laser ablation of transition metals, whereas cyc-H_2CCN, another plausible isomer, is not. Density functional frequency calculations an D and ~(13)C isotopic substitutions substantiate the vibrational assignments. The cyano methyl radical converts to the 95 kJ/mol higher energy isocyano counterpart on uv photolysis. Computations show that the cyclic isomer is a shallow energy minimum between two transition states. Intrinsic reaction coordinate calculations indicate that conversion between the two products is feasible via the cyclic configuration.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第31期|8638-8642|共5页
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Cho H.-G.; Andrews L.;
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作者单位

Department of Chemistry, University of Virginia, P.O. Box 400319, Charlottesville, VA 22904-4319, United States;

Department of Chemistry, University of Incheon, 119 Academy-ro, Songdo-dong, Yonsu-gu, Incheon 406-772, South Korea;

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中图分类物理化学（理论化学）、化学物理学;
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Matrix infrared spectra and density functional calculations of the H _2CCN and H_2CNC radicals produced from CH_3CN

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