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5. Theoretical study of thiourea derivatives as chemosensors for fluoride and acetate anions

Theoretical study of thiourea derivatives as chemosensors for fluoride and acetate anions

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：heshuai6212

【摘 要】

：

在 chemosensor， 1-(naphthalen-2-yl )-3-(6-nitrobenzothiazol-2-yl)-thiourea (1 ) ，和 F，醋酸盐(AcO ) ， Cl，和 Br 阴离子之间的不同相互作用在 B3LYP/6-31+G 理论上被调查了(

【作 者】

：

JIN RuiFa SUN WeiDong 

【机 构】

：

CollegeofChemistryandChemicalEngineering

【出 处】

：

中国科学：化学英文版

【发表日期】

：

2012年7期

【关键词】

：

化学传感器 硫脲衍生物 阴离子 醋酸 分子内电荷转移 取代基效应 取代衍生物 相互作用 1-（naphthalen-2-yl）-3-（6-nitrobenzot 

【基金项目】

：

supported by the Natural Science Foundation of Inner Mongolia Autonomous Region (2011ZD02)

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论文部分内容阅读

在 chemosensor， 1-(naphthalen-2-yl )-3-(6-nitrobenzothiazol-2-yl)-thiourea (1 ) ，和 F，醋酸盐(AcO ) ， Cl，和 Br 阴离子之间的不同相互作用在 B3LYP/6-31+G 理论上被调查了(d， p ) 有基础的水平给了重叠错误(BSSE ) 修正。为 F 的化合物 1 的高选择能被归功于到 deprotonate 的阴离子的能力，这被发现主人传感器的 N-H 碎片，当 chemosensor 也由结合氢的建筑群的形成

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