Full-Text Search:
Home|Journal Papers|About CNKI|User Service|FAQ|Contact Us|中文
《Acta Chimica Sinica》 2005-14
Add to Favorite Get Latest Update

DFT Investigation of Vibrational Spectra on a New Kind of Silane Compound Isomers

ZHAO, Yi-Xin CUI, Meng-Zhong TANG, Xiao-Zhen WANG, Shu-Guang* (School of Chemistry and Chemical Technology, Shanghai Jiaotong University, Shanghai 200240)  
The full-parameter geometry optimization and harmonic vibrational frequency calculations were performed on isomers of diamidodisilanes Si_2(CH_3)_2H_2N_2(C_2H_5)_4 and azocyclosilane Si_4(CH_3)_4H_4N_2(C_6H_5)_2 by means of density functional theory (DFT) at the B3LYP/6-31+G(d) level. Some of thermodynamic properties and relatively low excitation energies were also calculated. From the theoretical investigation, it is showed that there are no large differences of their IR spectra and other thermodynamic properties between conformational isomers. The differences were observable of IR spectra and other thermodynamic properties between stereo isomers. It was found that the two split peaks of experimental vibrational spectra of Si—H bonds were due to the different stereo isomers. DFT results agree well with the experimental IR spectra from mixed isomers.
【Fund】: 国家自然科学基金(No.20373014)资助项目.
【CateGory Index】: O627.41
Download(CAJ format) Download(PDF format)
CAJViewer7.0 supports all the CNKI file formats; AdobeReader only supports the PDF format.
Chinese Journal Full-text Database 6 Hits
1 Chen Lei1,Wang Liguang1,Li Yong2,Yu Dingwen2(1.College of Science,Southern Yangtze University,Wuxi 214064,China;2.State Key Laboratory of Tribology,Tsinghua University,Beijing 100084,China;3.Nano Technology Research Centre,Waseda University,Tokyo 162-00041,Japan);DFT research on the spectrum and energy gap of small carbon nano tube[J];Journal of Natural Science of Heilongjiang University;2007-04
2 GU, Da-Ming*,a XIE, Yinga,b SHI, Peng-Feia FU, Hong-Ganga,b,c (a Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001) (b School of Chemistry and Environment Engineering, Heilongjiang University, Harbin 150040) (c State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023);Calculation on Density of States and Electrochemical Performance of Li_xNi_(0.5)Co_(0.5)O_2[J];Acta Chimica Sinica;2006-12
3 ZHENG, Ying-Ying LI, Yuan-Bo WANG, Wei-Ning* (Department of Physics, Capital Normal University, Beijing 100037);THz Time Domain Spectrum of β-Alanine[J];Acta Chimica Sinica;2007-01
4 LI Xin(Department of Chemistry and Environment Science,Chongqing University of Arts and Sciences,Chongqing 402168,China);Applying the Method of Density Functional Theory to Model Chemical Compound of Penicillin[J];Journal of Wuhan University(Natural Science Edition);2007-06
5 LI Xin Department of Chemistry and Environmental Science,Chongqing University of Arts and Science,Yongchuan Chongqing 402168,China;A Study on Fermi Resonance with Density Functional Theory[J];Journal of Southwest University(Natural Science Edition);2008-09
6 ZHANG Xiu-Mei1,WANG Li-Guang1,LI Yong2,YU DingWen2(1.School of Science,Southern Yangtze University,Wuxi 214122,China;2.Division of Micro/Nano Manufacturing,State Key Laboratory of Tribology,Tsinghua University,Beijing 100084,China);Structure and spectra of C_(20) molecule with C_1 symmetry by density functional theory method[J];Journal of Atomic and Molecular Physics;2008-04
Chinese Journal Full-text Database 10 Hits
1 SHEN Haijun MU Xiancai (School of Aeronautics & Astronautics, Nanjing University of Aeronautics & Austronatics, Nanjing 210016) Supported by Innovation Foundation of NUAA No.05B0126. Manuscript received November 25, 2004; in revised form March 15, 2005. To whom correspondence should be addressed, Tel:(025)84892102, E-mail:Shj@nuaa.edu.cn;Mechanical characters and electronic structures of compressed C_(60), C)_(180) and C_(60)@C_(180) fullerene molecules[J];Chinese Journal of Materials Research;2006-01
2 PAN Ya-ru,FU Qiang,CHEN Li-li,NIU Xiao-Di,MA Ji-cheng,PAN Xiu-mei (Institute of Function Material Chemistry,Faculty of Chemistry,Northeast University,Changchun 130024,China);The DFT study of C_3H~++N gas reaction[J];Journal of Molecular Science;2005-01
3 Liu Shuzhi Tang Guangshi ** (The Key Laboratory of Science and Technology of Controllable Chemical Reactions, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China);Symmetry, Cage Structure of [60]Fullerene Derivatives and ~(13)C NMR Spectroscopy[J];Progress In Chemistry;2004-04
4 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);Structures and Vibrational Frequencies of Pyruvic Acid: Density Functional Theory Study[J];Chinese Journal of Chemical Physics;2000-04
5 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
6 LI, Jun MA, Zheng-Fei* LIU, Xiao-Qin YAO, Hu-Qing (College of Chemistry and Chemical Engineering, Nanjing University of Technology, Key Laboratory of Material-oriented Chemical Engineering of Jiangsu Province, Nanjing 210009);Density Functional Theory Calculations of Carbon Monoxide Adsorp- tion on Activated Carbon Loaded with Cuprous Salt[J];Acta Chimica Sinica;2005-10
7 LI Yu-liang LIU Hui-biao ZHU Dao-ben(Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080,China);PROGRESS IN THE STUDY ON FULLERENE SCIENCE[J];Science & Technology Review;2004-10
8 FU Ai-ping ①, DU Dong-mei ①, FU Hui ①, ZHOU Zheng-yu ①,② (①Department of Chemistry, Qufu Normal University, 273165, Qufu, Shandong; ②State Key Laboratory of Crystal Materials, Shandong University, 250100, Jinan, Shandong);VIBRATIONAL SPECTRA OF BENZENE MOLECULE —DENSITY FUNCTIONAL THEORY STUDY[J];Journal of Qufu Normal University(Natural Science);2001-02
9 HU Jing-dan,LI Quan(College of Chemistry and Materials Science,Sichuan Normal University,Chengdu 610066,Sichuan);DFT Study on Structures and Properties of 4-substituted Terminated Benzonic Acid Dimers[J];Journal of Sichuan Normal University(Natural Science);2007-02
10 LI Hong-jin (College of Chemical and Biological Engineering,Taiyuan University of Science and Technology,Taiyuan Shanxi 030021,China);Research Progress on Physical and Chemical Property of Fullerene [C_(60)][J];Shanxi Chemical Industry;2004-04
【Secondary References】
Chinese Journal Full-text Database 5 Hits
1 YAN Zhi-gang1,2*,ZHENG Song1,XIE Qiang-jun1,CAO Bing-hua2,ZHOU Ze-kui21.School of Mechanical Engineering,HANGZHOU DIANZI UNIVERSITY,Hangzhou 310018 China;2.Research Center for Terahertz Technology,College of Info Science and Engineering,Zhejiang University,Hangzhou 310027,China;Terahertz Spectroscopic Investigation of Tebeconazole and Hexaconazole[J];Chinese Journal of Sensors and Actuators;2009-03
2 ZHU Yan-rong1, YI Ting-feng1, ZHU Rong-sun1, He Xiao-jun1, HU Xin-guo2, SHU Jie3(1.School of Chemistry and Chemical Engineering, Anhui University of Technology, Ma'anshan, Anhui 243002, China;2.Department of Applied Chemistry, Harbin Institute of Technology, Harbin, Heilongjiang 150001, China;3.Laboratoire de Réactivité et Chimie des Solides(LRCS), UMR-CNRS 6007, Université de Picardie Jules Verne, 33 Rue Saint Leu, 80039 Amiens Cedex 9, France);Research progress in first principle calculation of Li-ion battery cathode material[J];Chinese Battery Industry;2009-04
3 WANG, Xue-Mei WANG, Wei-Ning (Beijing Key Laboratory for Terahertz Spectroscopy and Imaging & Key Laboratories of Ministry of Education Co-founded by the Ministry and the Provincial Government, Department of Physics, Capital Normal University, Beijing 100037);Terahertz Time-domain Spectroscopy of Sulfur-containing Amino Acids[J];Acta Chimica Sinica;2008-20
4 LI Xin(Department of Chemistry and Environment Science,Chongqing University of Arts and Sciences,Chongqing 402168,China);DFT Research on the Molecular Structure and Infrared Spectrum of Aniline[J];Journal of Wuhan University(Natural Science Edition);2008-06
5 LIU Nan1,XU Kai-jun1,ZHOU Jian-ping1,MA Jin-long2,JIN Biao-bing2(1.Department of Pharmaceutics,China Pharmaceutical University,Nanjing 210009,China;2.Department of Electronics,Nanjing University,Nanjing 210009,China);The Application of THz Time-Domain Spectroscopy in Pharmaceutical Field[J];Progress in Pharmaceutical Sciences;2008-09
©2006 Tsinghua Tongfang Knowledge Network Technology Co., Ltd.(Beijing)(TTKN) All rights reserved