Molecular Structural and Properties of 3-chloro-4 (dichloromethyl)-5-hydroxy-25H-furanone (MX)

著录项

• 来源
  《哈尔滨工业大学学报：英文版》 |2004年第2期|129-132|共4页
• 作者

  李欣; 龙运前; 齐晶瑶; 王郁萍;

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• 作者单位

  Dept. of Applied Chemistry;

  Harbin Institute of Technology;

  Harbin 150090;

  China;

  College of Architecture and Civil Engineering;

  Beijing University of Technology;

  Beijing 100022;

  China;

  Dept. of Applied Chemistry;

  Harbin Institute of Technology;

  Harbin 150090;

  China-chloro-4 (dichloromethyl)-5- hydroxy-2-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.;

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• 原文格式 PDF
• 正文语种 chi
• 中图分类 饮水消毒、水生物防除;环境分析化学;
• 关键词

  分子力学模拟; 分子结构; 光谱模拟; 3-氯-4(双氯甲基)-5-羟基-25H-呋喃酮; 饮用水; MX; 诱变剂;

  机译：MX;分子力学模拟;光谱模拟;