Synthesis and Structural Investigations of New 4-Hexyl-1-(4-nitrophenyl)-1-H-1,2,3-triazole:An Experimental and Theoretical Insight

作     者：MUHAMMAD Naeem Ahmed KHAWAJA Ansar Yasin TARIQ Mahmood FATIMA Wasim MUHAMMAD Haleem Khan M.NAWAZ Tahir SAFEENA Zafar SHAISTA Anjum 

作者机构：Department of Chemistry The University of Azad Jammu and Kashmir Department of Chemistry COMSATS Institute of Information Technology Department of Chemistry Women University Bagh Azad Kashmir Department of Physics University of Sargodha 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2015年第34卷第12期

页      面：1830-1840页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the Higher Education Commision(HEC) Govt.of Pakistan 

主　　题：click chemistry disubstituted triazole X-ray DFT MEP frontier molecurar orbital 

摘      要：The title compound, 4-hexyl-1-（4-nitrophenyl）-1-H-1,2,3-triazole （CI4HIsN402）, was synthesized using one-pot strategy via click reaction and the structure was characterized mainly by single-crystal X-ray diffraction, NMR, FT-IR and MS. C14H18N4O2 was crystallized from an EtOH/EtOAc solution in triclinic system, space group PI, with a = 5.3679（3）, b = 7.5499（5）, c = 17.5534（11） A, a = 92.360（4）, β = 90.359（4）, γ = 98.864（4）°, V （A3） = 702.24（8）, Z = 2, crystal size （mm） = 0.42 × 0.26 × 0.18, Rint = 0.096. Packing diagram indicates that there is dimeric interaction between two units via N（3）...H（6）. The crystal structure of the title compound （1） is stabifized by intermolecular interactions. In addition, X-ray analys!s also reveals C-H…π and π-π interactions in the molecule. Theoretical investigations were performed by using Gaussian 09 software at the B3LYP/6, 31G （d,p）level of density,finctional theory （DFT）.to compare the theoretical results with the experimental and to probe structural properties. The molecular electrostatic potential （MEP） mapped over the entire stabilized geometry of the molecule indicated their chemical reactivities. Furthermore, frontier molecular orbital （electronic properties） was computed at the same level of DFT as used. forenergy minima structure.