Molecular Structural and Properties of 3-chloro-4 (dichloromethyl)-5-hydroxy-2[5H]-furanone (MX)  

作　　者：李欣 龙运前 齐晶瑶 王郁萍 

机构地区：[1]Dept. of Applied Chemistry, Harbin Institute of Technology, Harbin 150090, China [2]College of Architecture and Civil Engineering, Beijing University of Technology, Beijing 100022, China [3]Dept. of Applied Chemistry, Harbin Institute of Technology, Harbin 150090, China-chloro-4 (dichloromethyl)-5- hydroxy-2[5H]-furanone (MX) formed during chlorination of water containing natural organic substances, is a very potent bacterial mutgen. Molecular mechanics calculations to evaluate the conformation of structure, and to determine structure relationship properties are put forward. The investigations allow the correlation of molecular structures of MX with its properties, such as mass, partial charges, steric energy, frontier molecular orbital. The VRML molecular models have been investigated using Virtual Reality software. The spectral simulation of MX is illustrated. The principal aim is to develop an efficient method which control of MX.

出　　处：《Journal of Harbin Institute of Technology(New Series)》2004年第2期129-132,共4页哈尔滨工业大学学报（英文版）

基　　金：Sponsored by the Heilongjiang Province Natural Science Foundation(Grant No. E0204)

摘　　要：3 - chloro - 4 (dichloromethyl) - 5 - hydroxy - 2 [5H] - furanone (MX) formed during chlorination of water containing natural organic substances, is a very potent bacterial mutgen. Molecular mechanics calculations to evaluate the conformation of structure, and to determine structure relationship properties are put forward. The investigations allow the correlation of molecular structures of MX with its properties, such as mass,partial charges, steric energy, frontier molecular orbital. The VRML molecular models have been investigated using Virtual Reality software. The spectral simulation of MX is illustrated. The principal aim is to develop an efficient method which control of MX.3-chloro-4 (dichloromethyl)-5- hydroxy-2[5H]-furanone (MX) formed during chlorination of water containing natural organic substances, is a very potent bacterial mutgen. Molecular mechanics calculations to evaluate the conformation of structure, and to determine structure relationship properties are put forward. The investigations allow the correlation of molecular structures of MX with its properties, such as mass, partial charges, steric energy, frontier molecular orbital. The VRML molecular models have been investigated using Virtual Reality software. The spectral simulation of MX is illustrated. The principal aim is to develop an efficient method which control of MX.

关 键 词：MX molecular mechanics simulation spectral simulation 

分 类 号：TU991.25[建筑科学—市政工程] X132[环境科学与工程—环境科学]