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溶液相有机化合物pK_a的量子化学计算 被引量:1
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作者 刘元海 王永健 +2 位作者 于奡 张鑫锐 李久虹 《化学进展》 SCIE CAS CSCD 北大核心 2008年第9期1241-1250,共10页
寻找一种理论计算方法来验证和补充实验数据,得到较为精确的溶剂化自由能和pKa,是众多理论化学家长期以来研究的重要方向。本综述较为详细地总结了近年发展起来的PCM理论模型在溶液相化合物溶剂化自由能、特别是近十年来有机化合物pKa... 寻找一种理论计算方法来验证和补充实验数据,得到较为精确的溶剂化自由能和pKa,是众多理论化学家长期以来研究的重要方向。本综述较为详细地总结了近年发展起来的PCM理论模型在溶液相化合物溶剂化自由能、特别是近十年来有机化合物pKa的量子化学计算中的最新成果,比较了各种不同计算方法的精确性和各自特点。 展开更多
关键词 PKA 溶液相酸性 量化计算 极化连续介质模型(PCM)
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Solution-processable graphenes by covalent functionalization of graphene oxide with polymeric monoamines 被引量:2
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作者 Jing Wang Ke Feng +5 位作者 Nan Xie Zhi-Jun Li Qing-Yuan Meng Bin Chen Chen-Ho Tung Li-Zhu WU 《Science China Chemistry》 SCIE EI CAS CSCD 2016年第8期1018-1024,共7页
We develop here a simple wet chemistry to prepare covalent functionalized graphenes (FGs) through epoxide aminolysis espe- cially under alkaline aqueous condition. Remarkably, a series of typical monoamines, such as... We develop here a simple wet chemistry to prepare covalent functionalized graphenes (FGs) through epoxide aminolysis espe- cially under alkaline aqueous condition. Remarkably, a series of typical monoamines, such as industrial Huntsman Jeffamine M-2070 and M-2005 polymer with hydrophilic or hydrophobic polyetheramine chains, positively-charged 2-amino-N,N,N- trimethylpropanaminium, negatively-charged sulfanilic acid, even oligopeptide sequence, can be effectively grafted on the platelets of graphene oxide precursor with covalent functionalization and partially reduced features. This strategy provides the researchers a facile and convenient approach to design and synthesize solution processable, biocompatible and functionalized graphenes for the potent applications in electronic inks, drug carriers and biomedicines. Expansion of the current study is actively ongoing in our laboratory. 展开更多
关键词 epoxide aminolysis polymeric monoamines hydrophilic and hydrophobic graphenes solution-processable
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