Semi-Classical Simulations of Quantum (Heavy-Atom) Tunneling of Cyclobutadiene

来源 :第十届全国物理有机化学学术会议 | 被引量 : 0次 | 上传用户：huainanyan_sxnu

【摘要】

：

Cyclobutadiene is the smallest member of annulene compounds.Cyclobutadiene is also found to be unstable, due to well-known anti-aromaticity according to Huckels

【作者】

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Lung Wa Chung David A.Hrovat Keiji Morokuma Weston Thatcher Borden

【机构】

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FukuiInstituteforFundamentalChemistry,KyotoUniversity,Kyoto,JapanDepartmentofChemistry,UniversityofN

【出处】

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第十届全国物理有机化学学术会议

【发表日期】

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2013年9期

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Cyclobutadiene is the smallest member of annulene compounds.Cyclobutadiene is also found to be unstable, due to well-known anti-aromaticity according to Huckels rule.Therefore, the ground-state equilibrium structure of cyclobutadiene is rectangular, containing two carbon-carbon double bonds alternating with two carbon-carbon single bonds.Interestingly, Whitman and Carpenter observed a significant negative activation entropy (-17～-32 cal/(mol*K)) for automerization of cyclobutadiene.

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Semi-Classical Simulations of Quantum (Heavy-Atom) Tunneling of Cyclobutadiene

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