Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(XI)──The Structural Characteristics of Antiviral Compound──Piperonal-(4-Quinazolinyl)

Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (10): 1633.

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Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(XI)──The Structural Characteristics of Antiviral Compound──Piperonal-(4-Quinazolinyl)

LI Hui-Ying, WANG Xia, HUANG Run-Qiu, MA Jun-An, QIU De-Wen, YUAN Man-Xue, LAI Cheng-Ming

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

Received:1996-08-29 Online:1997-10-24 Published:1997-10-24

Abstract

Abstract: Synthesis and crystal structure of title molecule were reported here. The crystalconsists of two compounds with similar structure. The crystal is monoclinic, belonging tospace group P2₁, with unit cell parameter α=0. 8431 (3) um, b=0. 7297(1) um, c=2. 1880(7) um, β=100. 90(3)°, V=1. 322(1)nm₃, Z=2. And we have reported the studyon some other possible conformations and the rotation barrier by molecular mechanicsMMX. We also used the UNDOto calculate the distribution of charges and the CNDO/2electrostatic potential curve was presented.

Key words: Antiviral compound, Crystal structure, Conformation, Electrostatic potential

CLC Number:

O625

TrendMD:

LI Hui-Ying, WANG Xia, HUANG Run-Qiu, MA Jun-An, QIU De-Wen, YUAN Man-Xue, LAI Cheng-Ming. Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(XI)──The Structural Characteristics of Antiviral Compound──Piperonal-(4-Quinazolinyl)[J]. Chem. J. Chinese Universities, 1997, 18(10): 1633.

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Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(XI)──The Structural Characteristics of Antiviral Compound──Piperonal-(4-Quinazolinyl)

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