Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Method to Study Structure-Property Relationship on Pesticides(X) ──Study on Internal Rotation Passage in Sulfonylurea Molecule by Molecular Mechanics Method

Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (4): 574.

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Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Method to Study Structure-Property Relationship on Pesticides(X) ──Study on Internal Rotation Passage in Sulfonylurea Molecule by Molecular Mechanics Method

LIU Ai-Lin¹, CAO Wei¹, LAI Cheng-Ming¹, YUAN Man-Xue¹, ZHANG Jin-Pei², LIN Shao-Fan², LI Zheng-Ming³

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

Received:1996-05-07 Online:1997-05-24 Published:1997-05-24

Abstract

Abstract: In this paper, we have disussed the internal rotation in sulfonylurea molecules,which belong to high active and low toxic herbicides and take the form of conformational iso-mers in their crystal structures.In order to understand the formation of their enantimers, weobtained a series of data of molecular energy of different conformation by using the molecularmechanics method and the stepwise rotation single-bond method.We found out the lowestinternal rotation passage and obtained the energy barrier of hindered rotation which is less 60kJ/mol.This result shows that there is a lower energy passage to exchange the conforma-tional isomers of these molecules, so exchanging the different conformational isomers is notvery difficult.

Key words: Internal rotation passage, Sulfonylurea molecule, Molecular mechanics

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LIU Ai-Lin, CAO Wei, LAI Cheng-Ming, YUAN Man-Xue, ZHANG Jin-Pei, LIN Shao-Fan, LI Zheng-Ming. Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Method to Study Structure-Property Relationship on Pesticides(X) ──Study on Internal Rotation Passage in Sulfonylurea Molecule by Molecular Mechanics Method[J]. Chem. J. Chinese Universities, 1997, 18(4): 574.

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Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Method to Study Structure-Property Relationship on Pesticides(X) ──Study on Internal Rotation Passage in Sulfonylurea Molecule by Molecular Mechanics Method

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