Conformations of 1,2,4,6-Tetrathiepane

机译：1,2,4,6-四硫pan的构象

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Ab initio calculations at HF/6-31+G~*//HF/6-31+G~* and B3LYP/6-31+G~*//HF/6-31+G~* level of theory for geometry optimization and MP2/6-31+G~*//HF/6-31+G~* level for a single point total energy calculation are reported for 1,2,4,6-tetrathiepane. This cyclic polysulfide is predicted to exist as a mixture of two unsymmetrical conformations, which interconvert via a low energy barrier of 11.1 kJ mol~(-1). Conformational racemization of these forms can take place via the plane symmetrical boat geometry as a transition state and requires 48.4 kJ mol~(-1); the C_s symmetric chair transition state is calculated to be slightly higher (51.1 kJ mol~(-1)).

机译：几何理论的HF / 6-31 + G〜* // HF / 6-31 + G〜*和B3LYP / 6-31 + G〜* // HF / 6-31 + G〜*的从头计算报告了1,2,4,6-四硫的单点总能量优化和MP2 / 6-31 + G〜* // HF / 6-31 + G〜*水平。预计该环状多硫化物以两种不对称构象的混合物形式存在，它们通过11.1 kJ mol〜（-1）的低能垒相互转化。这些形式的构象消旋作用可通过平面对称的船形几何结构作为过渡态发生，需要48.4 kJ mol〜（-1）。计算出的C_s对称椅子过渡态略高（51.1 kJ mol〜（-1））。

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来源
《International Conference on Computational Science and Its Applications(ICCSA 2004) pt.2; 20040514-20040517; Assisi; IT》|2004年|P.432-436|共5页
会议地点 Assisi(IT);Assisi(IT)
作者
Issa Yavari; Arash Jabbari; Shahram Moradi;
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作者单位

Department of Chemistry, Islamic Azad University, Science Research Campus, Ponak, Tehran, Iran and Department of Chemistry, Tarbiat Modarres University, P. O. Box 14115-175, Tehran, Iran;

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会议组织
原文格式 PDF
正文语种 eng
中图分类理论、方法;
关键词
cyclic polysulfide; stereochemistry; conformational analysis; Ab initio calculations;

机译：环状多硫化物;立体化学;构象分析;从头算;

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Conformations of 1,2,4,6-Tetrathiepane

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