哈尔滨工业大学学报(英文版)
哈爾濱工業大學學報(英文版)
합이빈공업대학학보(영문판)
JOURNAL OF HARBIN INSTITUTE OF TECHNOLOGY
2004年
2期
129-132
,共4页
李欣%龙运前%齐晶瑶%王郁萍
李訢%龍運前%齊晶瑤%王鬱萍
리흔%룡운전%제정요%왕욱평
MX%molecular mechanics simulation%spectral simulation
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.
