Using Molecular Graphics, Molecular Mechanics,Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(Ⅲ)——A Simple Method for Obtaining Optimum Conformation of Organic Molecule

Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (12): 1555.

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Using Molecular Graphics, Molecular Mechanics,Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(Ⅲ)——A Simple Method for Obtaining Optimum Conformation of Organic Molecule

YAN Bo¹, LAI Cheng-Ming¹, LIN Shao-Fan², LI Zheng-Ming³

1. National Key Laboratory of Elemento-Organic Chemistry, Department of Chemistry, Nankai University, Tianjin, 300071;
2. Central Laboratory, Nankai University, Tianjin;
3. Elemento-Organic Chemistry Institute, Nankai University, Tianjin

Received:1992-01-27 Revised:1992-07-10 Online:1992-12-24 Published:1992-12-24

Abstract

Abstract: A simple method for obtaining the optimum conformation of organic molecule is presented,which is in terms of rotating a part of molecule about a single bond one by one,and it is called the "single-bond progressive rotating method".By it we have calculated the optimum conformation of pesticide molecule ALLY,and compared it with similar structural molecule N-[2'-pyrimidinyl]-2-ethyl carboxylate-benzene sulfonylurea,of which the crystal structure has been determinated recently.It is found that the conformations between those molecules are approximate to same.

Key words: Molecular mechanics, Conformation, Optimum conformation

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YAN Bo, LAI Cheng-Ming, LIN Shao-Fan, LI Zheng-Ming. Using Molecular Graphics, Molecular Mechanics,Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(Ⅲ)——A Simple Method for Obtaining Optimum Conformation of Organic Molecule[J]. Chem. J. Chinese Universities, 1992, 13(12): 1555.

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Using Molecular Graphics, Molecular Mechanics,Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(Ⅲ)——A Simple Method for Obtaining Optimum Conformation of Organic Molecule

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