Density Functional Theory Studies on the Intermolecular Interactions of Five Aza-calix[6]arene Host

来源 :结构化学 | 被引量 : 0次 | 上传用户：UsherChen2431

【摘要】

：

Five fully optimized structures of complexes between aza-calix[6]arene host monomers(Ma～Me) and complexes(a～e) have been obtained at the B3LYP/6-31G(d) level.Natu

【作者】

：

曹端林张文艳任福德侯素青

【机构】

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CollegeofChemicalEngineeringandEnvironment

【出处】

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结构化学

【发表日期】

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2010年3期

【关键词】

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分子间相互作用杯[6]芳烃 HMX炸药六氮杂密度泛函理论主机误差校正相互作用能 aza-calix[6]arene intermolecular

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Five fully optimized structures of complexes between aza-calix[6]arene host monomers(Ma～Me) and complexes(a～e) have been obtained at the B3LYP/6-31G(d) level.Natural bond orbital(NBO) analysis was performed to reveal the origin of the interaction.The inte

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Density Functional Theory Studies on the Intermolecular Interactions of Five Aza-calix[6]arene Host

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