Synthesis,Crystal Structure and Spectroscopic Properties of 1,2-Benzothiazine Derivatives:An Experimental and DFT Study

作     者：MUHAMMAD Nadeem Arshad TARIQ Mahmood ATHER Faroque Khan MUHAMMAD Zia-Ur-Rehman ABDULLAH M.Asiri ISLAM Ullah Khan RIFFAT-Un-Nisa KHURSHID Ayub AZAM Mukhtar MUHAMMAD Tariq Saeed 

作者机构：Chemistry DepartmentFaculty of ScienceKing Abdulaziz University Centre of Excellence for Advanced Materials Research (CEAMR)King Abdulaziz University Department of ChemistryCOMSATS Institute of Information TechnologyAbbottabad IRCBMCOMSATS Institute of Information Technology Applied Chemistry Research CenterPCSIR Laboratories ComplexFerozpur RoadLahore 54600Pakistan Materials Chemistry LaboratoryDepartment of ChemistryGC University Department of ChemistryCollege of ScienceKing Faisal University Department of ChemistryUniversity of EducationOkara CampusOkara-Pakistan 

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

年 卷 期：2015年第34卷第1期

页      面：15-25页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：funded by the Saudi Basic Industries Corporation(SABIC) and the Deanship of Scientific Research(DSR) King Abdulaziz University Jeddah under grant no.(MS/15/396/1434) 

主　　题：1,2-benzothiazine B3LYP/6-31+G (d) density functional theory (DFT) HUMO-LUMO crystal structures 

摘      要：1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide（1） and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxide（2） were synthesized, and characterized by spectroscopic techniques; 1H-NMR and infrared（IR） spectroscopy. Crystals of 1 and 2 were grown by slow evaporation of methanol and ethyl acetate, respectively and their crystal structures were investigated by single-crystal X-ray diffraction analysis. Geometric properties were calculated by the B3 LYP method of density functional theory（DFT） at the 6-31G＋（d） basis set to compare with the experimental data. Simulated properties were found in strong agreement with the experimental ones. Intermolecular forces have also been modeled in order to investigate the strength of packing and strong hydrogen bonding was observed in both compounds 1 and 2. Electronic properties such as Ionization Potential（IP）, Electron Affinities（EA） and coefficients of the highest occupied molecular orbital（HOMO） and the lowest unoccupied molecular orbital（LUMO） of com- pounds 1 and 2 were simulated for the first time.