Structures and Thermodynamic Properties of HCOCl-HOCl Complexes  

氯代甲醛-次氯酸复合物的结构和热力学性质(英文)

作　　者：江文世[1] 朱静平[2] 

机构地区：[1]西昌学院办公室,四川西昌615013 [2]西昌学院生化系,四川西昌615013

出　　处：《Agricultural Science & Technology》2010年第6期39-41,共3页农业科学与技术（英文版）

基　　金：Supported by Key Natural Science Program of the Education Department of Sichuan Province(07ZB080);Scientific Research Foundation for Masters of Xichang College~~

摘　　要：B3LYP/6-311＋＋G level were employed to obtain the optimized geometries and calculated frequency of HCOCl and HOCl complexes.Five stable isomers were obtained,and the one with ClO-H…O=C hydrogen bond was the most stable among five stable isomers,the BSSE and ZPE corrected interaction energy were of-11.92 kJ/mol.The formation of hydrogen bonds made the H―O stretching modes of complexes red-shifted relative to that of the monomer.At 298.15 K and standard state,the formations of stable complexes were an exothermic and non-spontaneous process.在B3LYP/6-311++G**水平上对氯代甲醛HCOCl与次氯酸HOCl可能的复合物进行结构优化与频率计算。得到5个稳定异构体,其中形成ClO-H…O=C氢键的复合物最稳定,经基组重叠误差和零点振动能校正后的相互作用能为-11.92KJ/mol。氢键的形成导致H-O伸缩振动频率红移。在298.15K和标准状态下,稳定复合物的形成反应是一个放热的非自发过程。

关 键 词：HCOCl HOCL Hydrogen bond Density functional theory 

分 类 号：O621.24[理学—有机化学]