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采用密度泛函B3LYP(Becke,three-parameter,Lee-Yang-Parr)量子化学理论方法探讨了同时基于氢键和卤键者两种弱相互作用的尿素无氟含碘衍生物对卤素阴离子(F-,Cl-,Br-和I-)的识别机理,结果发现尿素衍生物受体分子A以其结构中的两个N-H键和两个C-I与卤素阴离子间形成四齿弱键进行识别.其中包括2个N-H…X-红移氢键和2个C-I…X-蓝移卤键弱相互作用.另外,经BSSE校正后的A…F-,A…Cl-,A…Br-和A…I-分子识别体系中相互作用能ΔECP分别为-48.90,-121.78,-311.42和-96.55kJ/mol,从结合强度上来看,受体A对Br-和Cl-具有较好的识别能力,而对F-的识别能力相对较弱.此外,采用自然键轨道(NBO)理论分析了C…X-(X=F-,Cl-,Br-和I-)识别体系中红移氢键和蓝移卤键的电子行为与性质.
The effects of fluorine-free iodine-containing urea derivatives, which are based on two weak interactions between hydrogen bonds and halogen bonds, on halogen anions (F -, Cl-, Br- and I-). As a result, it has been found that the urea derivative receptor molecule A is identified by two NH bonds in its structure and four-tooth weak bonds between two CIs and halogen anions, of which Including two NH ... X-redshift hydrogen bonds and two CI ... X-blue halogen halide bonds. In addition, BSSE-corrected A ... F-, A ... Cl-, A ... Br- and A ... The interaction energy ΔECP in I-molecular recognition system was -48.90, -121.78, -311.42 and -96.55 kJ / mol, respectively. Receptor A showed good recognition ability for Br- and Cl- The ability to recognize F- is relatively weak.In addition, the redox hydrogen bonds and the blue in C ... X- (X = F-, Cl-, Br- and I-) recognition systems are analyzed by the theory of natural bond orbital (NBO) Electronic Behavior and Properties of DTH.