【作者】 程建波； 徐蔚青； 赵冰； 张刚； 宫宝安；

【Author】 CHENG Jian-bo~(1,2),XU Wei-qing~1,ZHAO Bing~(1*),ZHANG Gang~3,GONG Bao-an~2 1.Key Laboratory for Supramolecular Structure and Material of Ministry of Education,Changchun 130012,China 2.Science and Engineering College of Chemistry and Biology,Yantai University,Yantai 264005,China 3.State Key Laboratory of Theoretical and Computational Chemistry,Changchun 120023,China

【机构】 吉林大学超分子结构与材料教育部重点实验室； 烟台大学化学生物理工学院； 吉林大学理论化学计算国家重点实验室；

【摘要】 4-巯基吡啶(4MPY)具有双活性基团,本身结构又相对简单,因而一直是各种研究的模型化合物之一。它在溶液和金属基底上的Raman光谱被广泛的研究。理论计算,特别是用DFT方法研究其二水合体的结构尚未见报道。本文用DFT方法,计算了4-巯基吡啶及二水合体的结构,并计算了其振动光谱,初步分析了水对4-巯基吡啶结构及振动光谱的影响。更多还原

【Abstract】 The optimized molecular structure and vibrational frequencies of 4-mercaptopyridine monomer and dihydrate were studied by Density Functional Theory using B3LYP method with the 6 - 311 + + g（d,p） basis set.It is found that each of two water plane is vertical to the pyridine ring plane of the dihydrate,and the dihydrate was formed by binding the nitrogen of ring and the hydrogen of SH moieties to the hydrogen of one H₂O and the oxygen of the anther H₂O with H-bonding.The DFT calculations of vibrational frequencies are analyzed and compared with each other.更多还原