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《Chinese Journal of Chemical Physics》 2000-04
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Structures and Vibrational Frequencies of Pyruvic Acid: Density Functional Theory Study

Du Dongmei; Fu Aiping; Zhou Zhengyu; Yu Qingsen (Department of Chemistry, Qufu Normal University, Qufu 273165) (School of Chemistry,Zhejiang University, Hangzhau 310027) (State Key Laboratory Crystal Materials Shandong University,Jinan 250100)  
Density functional theory BLYP (using Becke's and Lee-Yang-Parr's correlation functionals), ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of pyruvic acid. Molecular conformation calculations were made for two possible conformers (eclipsed and staggered with respect to the methyl group) of the compound Calculated results show that: the stable conformer of pyruvic acid is the eclipsed one; The BLYP/6-3iG and scaled HF/6-31G frequencies correspond well with each other and with available experimental assignment of the normal vibrational modes. On the basis of the companion between calculated and experimental results, assignments of fundamental vibrational modes are examined.
【Fund】: 国家自然科学基金!(29673025);; 山东省自然科学基金资助课题
【CateGory Index】: O621.1
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【References】
Chinese Journal Full-text Database 1 Hits
1 CHEN Wen-Kai1 YANG Ying-Chun2 LU Chun-Hai3 XU Jiao1 (1. Department of Chemistry, Ningbo University, Ningbo, Zhejiang 315211, China 2. Department of Chemistry, Sichuan Normal College, Nanchong, Sichuan 637002, China 3. Chinese Academy of Engineering Phy;A DFT Study of Structure and Molecular Spectroscopy of Carbon Suboxide[J];Chinese Journal of Structunal Chemistry;2001-04
【Co-references】
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1 Jiehan HU 1,Jinxing YE 2,Guobao CHENG 1 and Xiangyun LONG 2 1Dalian Institute of Chemical Physics,The Chinese Academy of Sciences,116011 Dalian 2College of Chemistry and Chemical Engineering,Guangxi University,530004 Na;Quantum Chemistry Ab Initio Calculation of Vibration Spectrum of β-elemene[J];Spectroscopy and Spectral Analysis;2001-02
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7 WANG, Hui-Xian ,a PENG, Qing-Jing b LUO, Min-Dao c ZENG, Yue d ( a Department of Chemistry, Hunan Agriculture University, Changsha 41012 8) ( b Department of Chemistry, Jishou University, Jishou 416000) ( c College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 43 0072) ( d College of Chemistry, Hunan Normal University, Changsha 410081);Study on the Isomerization Mechanism of ONOOH by DFT[J];Acta Chimica Sinica;2003-10
8 YAN, Xiao-Ci ,a LUO, Ming-Daoa ZENG, Huia ZHANG, Gao-Yong a,b ( a College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072) ( b China Research Institute of Daily Chemical Industry, Taiyuan 030001);Study on Characters of Electronic Structures for Anionic Surfactants with Different Hydrophobic Bases in Gas and Solvent Using Onsager Model and ab initio Method[J];Acta Chimica Sinica;2004-19
9 XU, Xiao-Juana ,b XIAO, He-Ming *,a JU, Xue-Haia GONG, Xue-Donga (a Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094) (b Department of Chemistry, Yancheng Normal School, Yancheng 224002);Theoretical Study on the Structure and Properties of 1,3,5,7-Tetranitroadamantane[J];Acta Chimica Sinica;2005-01
10 YI, Ping-Gui*,a HU, Rui-Dingb YU, Qing-Senb SHANG, Zhi-Caib (a School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201) (b Department of Chemistry, Zhejiang University, Hangzhou 310027);Theoretical Study on the Structures and Properties of a Tibetan Medicine Meconoquintupline[J];Acta Chimica Sinica;2005-01
【Secondary References】
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1 GAO Zhi-qiang,XIU Qiang,SONG Zhong-rong,WANG Lin (Department of Chemistry and Environment science Chongqing College of Arts and Scienees,Chongqing 402168 China);A DFT Study on the Antioxidant Structure-property Relationship of Quercetin[J];Chemical World;2008-07
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