Study on the Structure and Vibrational Spectra of Vincamine by Density Functional Theory

YANG Yunhan, DU Yao, LI Fenji, YANG Junli, WEI Keke, XIA Futing, LI Yanhua, YANG Lijuan

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Chinese Journal of Light Scattering ›› 2019, Vol. 31 ›› Issue (1) : 75-82. DOI: 10.13883/j.issn1004-5929.20190111
Applications in Chemistry and Biology Researches

Study on the Structure and Vibrational Spectra of Vincamine by Density Functional Theory

  • YANG Yunhan1, DU Yao1, LI Fenji1, YANG Junli1, WEI Keke1, XIA Futing1, LI Yanhua2, YANG Lijuan1*
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Abstract

The molecular structure of vincamine was optimized by density functional theory(DFT) B3LYP,B3PW91,MPW1PW91,PBE1PBE,PBEPBE methods with 6-311++G(2d,2p) basis set.The geometric parameters,infrared absorption spectrum,frontier molecular orbital,energy gap and thermodynamic parameters of vincamine were calculated and analyzed.In addition,the infrared absorption spectrum of vincamine was determined by pellet technique method.The results show that the molecular structure of vincamine is similar to that of X single crystal,and the theoretical infrared absorption spectrum is consistent with the experimental results.There are 150 vibration modes under the five theoretical levels.The frontier orbital theory analysis shows that the ability of the vincamine molecule to obtain electrons is strong.This study can provide a theoretical reference for the structural analysis,spectral analysis and quantitative structure-activity relationship of vincamine.

Key words

vincamine / frontier molecular orbitals / Infrared absorption spectrum / density functional theory

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YANG Yunhan, DU Yao, LI Fenji, YANG Junli, WEI Keke, XIA Futing, LI Yanhua, YANG Lijuan. Study on the Structure and Vibrational Spectra of Vincamine by Density Functional Theory. Chinese Journal of Light Scattering. 2019, 31(1): 75-82 https://doi.org/10.13883/j.issn1004-5929.20190111

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