Geometrical Isomerism and Stability of Mono-and Dichalcogenide Analogs of Carbamic Acid H2NC(=X)YH(X,Y = O,S,Se)

Damanjit Kaur; Rupinder Preet Kaur; Pushwinder Kaur

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Geometrical Isomerism and Stability of Mono-and Dichalcogenide Analogs of Carbamic Acid H2NC(=X)YH(X,Y = O,S,Se)

机译：氨基甲酸H2NC（= X）YH（X，Y = O，S，Se）的单硫族和硫代硫族化合物类似物的几何异构和稳定性

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Activation barriers for geometrical isomerism and tautomerization have been studied for carbamic acid and its mono-and dichalcogenide analogs at B3LYP/6-31+G,MP2/6-31+G,and G2MP2 theoretical levels.The studies indicate that carbamic acid with higher chalcogen prefers chalcogen at the chalcogenol position.Proton affinities,gas-phase acidities and atomic charges for these molecules have also been evaluated.Unimolecular,bimolecular,and two-step pathways for the decomposition of carbamic acid and its analogs are also analyzed,from which it was concluded that the two step mechanism is the more plausible pathway.

机译：研究了氨基甲酸及其单，二卤化物类似物在几何上的异构化和互变异构的激活障碍，其理论水平为B3LYP / 6-31 + G，MP2 / 6-31 + G和G2MP2。硫属元素在硫属元素醇的位置更喜欢硫属元素。还评估了这些分子的质子亲和力，气相酸性和原子电荷。还分析了氨基甲酸及其类似物分解的单分子，双分子和两步途径，从中结论是，两步机制是更合理的途径。

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《Bulletin of the Chemical Society of Japan》 |2006年第12期|共7页
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Damanjit Kaur; Rupinder Preet Kaur; Pushwinder Kaur;
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机译：氨基甲酸H2NC（= X）YH（X，Y = O，S，Se）的单硫族和硫代硫族化合物类似物的几何异构和稳定性
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Geometrical Isomerism and Stability of Mono-and Dichalcogenide Analogs of Carbamic Acid H2NC(=X)YH(X,Y = O,S,Se)

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