Full-Text Search:
Home|Journal Papers|About CNKI|User Service|FAQ|Contact Us|中文
《Chinese Journal of Organic Chemistry》 2004-03
Add to Favorite Get Latest Update

Synthesis,Crystal Structure and Quantum Chemical Calculation of Benzimidazole Derivatives

BEI, Feng-Li CHEN, Hai-Qun YANG, Xu-Jie LU, Lu-De WANG, Xin (Materials Chemistry Laboratory, Nanjing University of Science and Technology, Nanjing 210094)  
Two benzimidazole derivatives, 2-benzyl-1H-benzimidazole (1) and 1-benzyl-2-phenyl-1H-benzimidazole (2), were synthesized and characterized by elemental analysis, IR and 1H NMR spectra. Their crystal structures were determined by X-ray single crystal diffraction. The compoud 1 belongs to orthorhombic system with space group Pbca, a=0.93783(6) nm, b=0.97155(6) nm, c=2.49187(16) nm, V=2.2705(2) nm 3, D c=1.218 g/cm 3, Z=8, F(000)=880, μ=0.073 mm -1, R=0.0816, wR=0.1698, GOF=0.948. The compoud 2 belongs to monoclinic system with space group P2 1/c, a=0.60272(12) nm, b=1.7059(3) nm, c=1.5257(3) nm, β=91.45(3)°, V=1.5682(5) nm 3, D c=1.204 g/cm 3, Z=4, F(000)=600, μ=0.071 mm -1, R=0.0730, wR=0.1215, GOF=1.191. The DFT-B3LYP methods with 6-31G * basis set have been applied to optimization of the title compounds 1 and 2. Their charges distribution and thermodynamic function were investigated.
【Key Words】: benzimidazole derivative crystal structure quantum chemical calculation
【Fund】: 国家自然科学基金(No.50 372 0 2 8)资助项目
【CateGory Index】: O626
Download(CAJ format) Download(PDF format)
CAJViewer7.0 supports all the CNKI file formats; AdobeReader only supports the PDF format.
【References】
Chinese Journal Full-text Database 9 Hits
1 LIU Bo,LV Wei-zhong,LUO Zhong-kuan,ZHANG Xue-li,GAO Yuan,LIU Jian-hong(College of Chemistry and Chemical Engineering,Shenzhen University,Shenzhen 518060,China);Synthesis and crystal structure of N-[(1E)-(4-nitrophenyl)methylene]benzene-1,2-diamine under microwave irradiation[J];Chemical Reagents;2008-06
2 ZHANG,You-Ming YANG,Li-Zi LIN,Qi WEI,Tai-Bao*(Gansu Key Laboratory of Polymer Materials,College of Chemistry and Chemical Engineering,Northwest Normal University,Lanzhou 730070);Synthesis and Crystal Structure of a Novel Acylthiourea Metal Cluster[J];Acta Chimica Sinica;2006-11
3 LV Wei-zhong,WANG Fang,QIU Qi,LIU Bo,LUO Zhong-kuan,GAO Yuan,LIU Jian-hong(College of Chemistry and Chemical Engineering,Shenzhen University,Shenzhen 518060,China);Synthesis and characterization of 2-(p-dimethylamino phenyl)-benzimidazole under microwave irradiation[J];Chemical Research and Application;2009-10
4 LIU Bo,LU Wei-zhong, WU Yi-guang,WEI Shao-hui, and LIU Jian-hongCollege of Chemistry and Chemistry EngineeringShenzhen UniversityShenzhen 518060 P. R. China;Microwave synthesis of 2-nitrophenzyl-benzimidazole derivatives[J];Journal of Shenzhen University Science and Engineering;2007-03
5 ZHANG Jun,REN Zhen-jia,YAN You-guo,YU Li-Jun,QIAO Gui-min(College of Physics Science and Technology,China University of Petroleum,Dongying 257061,China);Corrosion Inhibition Performance of 2-Mercaptobenzimidazole for Q235 Carbon Steel[J];Journal of Qingdao University(Engineering & Technology Edition);2010-01
6 ZHANG Jun1 ZHAO Wei-Min2 GUO Wen-Yue1, WANG Yong2, LI Zhong-Pu1 (1College of Physics Science and Technology, China University of Petroleum, Dongying 257061, Shandong Province, P. R. China; 2College of Mechanical and Electronic Engineering, China University of Petroleum, Dongying 257061, Shandong Province, P. R. China);Theoretical Evaluation of Corrosion Inhibition Performance of Benzimidazole Corrosion Inhibitors[J];Acta Physico-Chimica Sinica;2008-07
7 ZHANG, You-Minga YANG, Li-Zia LIN, Qia WEI, Tai-Bao*,a WANG, Da-Qib (a Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070) (b Department of Chemistry, Liaocheng University, Liaocheng 252059);Synthesis and the Crystal Structure of N-Ethoxycarbonyl-N'-(3-pyridyl)thiourea[J];Chinese Journal of Organic Chemistry;2006-01
8 JIANG Ling XU Chong-shan WANG Yong (1.Jierji Pharmaceutical Co.,Lid.,jilin 132013,China:2.Degussa Lynchem(Dalian) Co.,Ltd.,Dalian 116105,China:3.Changbaishan Pharmaceutical Group Co.,Ltd.,Jiaohe 132500,China);Research of 2-(4-metoxybenzene) benzimidazole Synthesis Method[J];Guide of China Medicine;2008-15
9 CHEN Zi-yun (Dept.of Chemistry,Jiaying University,Meizhou 514015);Synthesis of 2,4,6-Tris(1H-benzoimidazol-2-yl)pyridine and 2,4,6-Tris(1H-imidazo[4,5-c]pyridin-2-yl)pyridine under Microwave Irradiation[J];Chinese Journal of Pharmaceuticals;2008-09
China Proceedings of conference Full-text Database 1 Hits
1 SHI Hai-xiong~(1,2) CUI Wen-hui~(1,3) YAO Hong~1 ZHANG You-ming~1 WEI Tai-bao~(1*) 1 College of Chemistry and Chemical Engineering, Gansu Key Laboratory of Polymer Materials, Northwest Normal University, Lanzhou (730070) 2 School of Chemical Eginering, Gansu Lianhe University, Lanzhou (730000) 3 Chemistry Department, Longnan Teachers' school, Chengxian (742500);The Synthesis of 2-Aryloxymethylbenzimidazole-1-propionohydrazide under Ultrasound Irradiation[A];[C];2008
【Citations】
Chinese Journal Full-text Database 1 Hits
1 XIAO, Ji-Jun ZHANG, Ji YANG, Dong XIAO, He-Ming (Institute of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094);DFT Comparative Studies on the Structures and Properties of Heterocyclic Nitramines[J];Acta Chimica Sinica;2002-12
【Co-citations】
Chinese Journal Full-text Database 10 Hits
1 XU Li-he (Chemical Industry Institute of Dezhou City, Shandong Provine, Dezhou 253016);Application of Technology of Separation by Membrane in Separation of Chondroitin Sulfate[J];Amino Acids & Biotic Resources;2002-03
2 WANG Ai-ying,CHEN Shu-sen,LI Li-jie,JIN Shao-hua,KONG De-bin(School of Material Science and Engineering,Beijing Institute of Technology,Beijing 100081,China);Comparision of Different Quantization Methods for Calculating the Structure of β-HMX[J];Chinese Journal of Explosives & Propellants;2007-02
3 Chen Zhaoxu; Xiao Heming(Department of Chemistry, Nanjing University of Science and Technology,Nanjing, 210094)Song Jirong(Department of Chemical Engineering, Northwest Universty, Xian, 710069)Hu Rongzu Li Fuping(Xi' an Modern Chemical Research Institute,;Molecular Orbital Studies on the Complexes of Mn, Co and Ni with NTO (3-Nitro-1, 2, 4-triazole-5-one)[J];JOURNAL FO MOLECULAR SCIENCE;1997-01
4 JU Xuehai,XIAO Heming(Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094,China);Relationship between the impact sensitivity and bond order of C-NO_2 for TATB and its derivatives[J];Journal of Molecular Science;2003-02
5 YAO Wei1,2,BEI Feng-li1,HUAXiao1,WANG Xin1,WUQi-sheng2(1.Laboratory of Materials Chemisty,NUST,Nanjing 210094,China;2.Jiangsu Provinical Key Laboratory of Eco-environmental Materials,YanchengInstitute of Technology,Yancheng 224003,China);Theoretical study on initiated reaction mechanism of nitration of 4-acetyl-1,3-difluorinbenzene[J];Journal of Molecular Science;2008-01
6 YAO Wei,1,BEI Feng-li2,HUA Xiao2,WU Qi-sheng1,LUO Ju-hua1,HOU Gui-hua1(1.Key Laboratory for Ecological-Environment Material of Jiangsu,Yancheng Institute of Technology,Yancheng 224003,China;2.Material Chemistry Laboratory,Nanjing University of Science and Technology,Nanjing 210094,China);Theoretical study of reaction mechanism of diazotization of 4-amino-5-nitro-1,3-difluorinbenzene[J];Journal of Molecular Science;2008-04
7 DIAO Kai-sheng1,2,YIN Xian-hong1,WANG Hai-jun2(1.College of Chemical & Biological Engineering,Guangxi University of Nationalities,Nanning 530006,Guangxi,China;2.College of Chemical and Material Engineering,Jiangnan University,Wuxi 214122,Jiangsu,China);Molecule Structure and Properties of Dehydroabietylamine[J];Journal of Fujian Forestry Science and Technology;2009-03
8 XU Jin-peng1,LI Chao-pin1,2(1.Pathogenic Biology Section,School of Medicine,Anhui University of Science & Technology,Huainan,Anhui,232001,China;2.Wannan Medical College,Wuhu,Anhui,232001,China.);Progress on Protoporphyrin Disodium Prepared from Animal Blood[J];Progress in Veterinary Medicine;2009-10
9 LI Zhi-min1,YAN Ying-jun2,JI Hui-ying1,ZHANG Jian-guo1,ZHANG Tong-lai1,YANG Li1(1.State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China;2.Jiangxi Journalism and Publication College,Nanchang 330224,China);Theoretical Study on Structure,Heat of Formation and Detonation Properties of Picrate-based Energetic Ionic Salts[J];Chinese Journal of Explosives & Propellants;2009-06
10 Xian Heming Li Yongfu Gao Baohua Qian Jianjun (Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094);The Banding Structure, Conductivity and Explosion of KN_3 and T1N_3[J];Chinese Journal of Chemical Physics;1996-03
China Proceedings of conference Full-text Database 1 Hits
1 XU Xiao-juan, QIU Ling, XIAO He-ming (The Chemistry Department of Nanjing University of Science and Technology, Nanjing 210094, China);Molecular Design of High Energetic Density Materials——Calculation of Detonation Velocity and Detonation Pressure Based on Quantum Chemistry[A];[C];2004
【Co-references】
Chinese Journal Full-text Database 10 Hits
1 Geng Fangsong;Xiu Bo; Wang Xiuli;et al (Department of Biochemistry);KINETICS OF ACTIVATION AND INHIBITION OF CALF INTESTINAL ALKALINE PHOSPHATASE[J];;1995-03
2 FAN Kang-qi, JIA Jian-yuan (School of Electro-Mechanical Engineering, Xidian University, Xi'an 710071, China);An Overview on Classical Molecular Dynamics Simulation[J];Micronanoelectronic Technology;2005-03
3 Yu Kai Xu Chun chun (College of Materials Science and Engineering, Beijing University of Chemical Technology,Beijing 100029,China);The inhibitive effect of sodium molybdate on iron relics[J];Journal of Beijing University of Chemical Technology;2004-04
4 QIU Min, LIU Guosheng, YAO Xiaoquan, GUO Mingyan, PAN Guizhi, ZHENG Zhuo * (Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, Dalian 116023, China);Chiral Copper(Ⅱ)-Schiff Base Complexes as Catalysts for Asymmetric Cyclopropanation of Styrene[J];Chinese Journal of Catalysis;2001-01
5 LI Guo\|min, LI Ai\|kui, GUO Xing\|peng, ZHENG Jia\|shen(Department of Chemistry, Huazhong University of Science and Technology, Wuhan 430074, China);CO_2 Corrosion and Protection Technology in Oil and Gas Field[J];Materials Protection;2003-06
6 CHEN Yu, XIA Ming-zhu, LEI Wu, ZHANG Shu-guang, WANG Feng-yun (Industrial Chemistry Institute, Nanjing University of Science and Technology, Nanjing 210094, China).;Quantum Chemical Study of Benzotriazole and Its Carboxyl-Alkyl Esters Derivatives as Corrosion Inhibitors[J];Materials Protection;2006-07
7 WANG Hong-jun,CHEN Hong-ling(College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China).;Corrosion Inhibition of Mild Steel in Hydrochloric Acid by N-Dodecyl Benzotriazole Cationic Surfactant[J];Materials Protection;2008-07
8 WANG Na, WANG Qingcheng,WANG Xuemei, ZHUANG Jia(School of Material Science and Engineering, Southwest University Science and Technology, Mianyang 621010);Advance in Azo Dyes for Liquid Crystal Displays[J];Materials Review;2006-12
9 WANG Yan-li1,2, CHEN Liu-qing1,3, XU Hui-xia1,3,CHEN Jian1,3, DU Hong1,3, LIU Xu-guang1,2, XU Bing-she1,3(1. Key laboratory of Interface Science and Engineering in Advanced Materials of, Ministry of Education, Taiyuan 030024, China;2. The College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;3. The College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China);Synthesis and Spectroscopic Properties of 2,6-bis(benzimidazol-2-yl )pyridine-zinc Acetate[J];Chinese Journal of Luminescence;2008-01
10 YAN Chuanwei, LIN Haichao, CAO Chu′nan (State Key Lab.for Corrosion and Protection,Institute of Metal Research, The Chinese Academy of Sciences, Shenyang 110016);STUDY OF MBO INHIBITION FILM ON COPPER[J];Corrsion Science and Technology Protection;2001-01
【Secondary References】
Chinese Journal Full-text Database 5 Hits
1 Li Dazhi~1,Zhang Shiguo~(1*),Bian He~2 and Zhang Lichao~3 (1.Department of Chemistry and Chemical Engineering,Institute of Matedal Chemistry,Binzhou University,Binzhou, 256603,Shandong,China;2.College of Chemistry and Chemical Engineering,China University of Petroleum(East China), Dongying,257061,Shandong,China;3.Department of Chemistry,Nankai Unicersity,Tianjing,300071,China);Quantum chemistry study of the inhibitive properties of benzimidazoles[J];Computers and Applied Chemistry;2009-03
2 HU Song-qing1,HU Jian-chun1,YU Jin-hua2,LIU Jian-cheng3,ZHANG Jun1,SHI Xin1 (1.College of Physics Science and Technology in China University of Petroleum,Dongying 257061,China;2.Mechanical Engineering Department in Karamay Vocational Technique Institute,Dushanzi 833600,China;3.Engineering Design Room of Huabei Oilfied Erlian Branch Company,Xilinhaote 026017,China);Density functional theory on inhibition performance of CO_2 corrosion-resistant imidazoline derivatives[J];Journal of China University of Petroleum(Edition of Natural Science);2009-06
3 HU Songqing,HU Jianchun,ZHANG Jun,SHI Xin,GUO Wenyue (College of Physics Science & Technology,China University of Petroleum,Dongying 257061,China);MOLECULAR DYNAMICS SIMULATION AND DENSITY FUNCTIONAL THEORY ON CORROSION INHIBITION OF IMIDAZOLINE DERIVATIVES[J];Acta Petrolei Sinica(Petroleum Processing Section);2010-02
4 WEI,Tai-Bao WANG, Jun LUO, Rong ZHANG, You-Ming Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070;Synthesis and Anion Recognition Properties of Receptors of 4'-Sulfonylhydrazone Benzo-15-crown-5[J];Chinese Journal of Organic Chemistry;2007-11
5 WEI,Tai-Bao ZHANG,Zhi-Ren SHI,Hai-Xiong CUI,Wen-Hui ZHANG,You-Ming~* (Gansu Key Laboratory of Polymer Materials,College of Chemistry and Chemical Engineering,Northwest Normal University,Lanzhou 730070);Microwave-Induced Synthesis and Biological Activity of1-Salicylidenehydrazinocarbonylmethyl-2-aryl-oxymethylbenzimidazole Derivatives[J];Chinese Journal of Organic Chemistry;2008-01
China Proceedings of conference Full-text Database 2 Hits
1 WANG Quan-chang DOU Jian-min~* LI Da-cheng WANG Da-qi School of Chemistry and Chemical Engineering,Liaocheng University,Liaocheng(252059);Synthesis and Crystal Structure of Bis[methyl(2-pyridyi)ketone oxime] Lend(Ⅱ)Acetate[A];[C];2008
2 ;Synthesis of 2-[3-Phenoxymethyl-4-phenyl-[1,2,4]triazole-5-thio]ethyl Acetate[A];[C];2008
©2006 Tsinghua Tongfang Knowledge Network Technology Co., Ltd.(Beijing)(TTKN) All rights reserved