Synthesis, Structural Characterization and DFT Studies of Silver(I) Complex Salt of Bis(4,5-dihydro-1<i>H</i>-benzo[g]indazole)  

作　　者：Tanyi Rogers Fomuta Golngar Djimassingar Jean Ngoune Nana Odette Ngnabeuye Jean Jacques Anguile Justin Nenwa 

机构地区：[1]Department of Chemistry, University of Dschang, Dschang, Cameroon [2]Department of Chemistry, Mongo Polytechnique University Institute (IUPM), Mongo, Chad [3]Department of Chemistry, University of Sciences & Techniques of Masuku, Franceville, Gabon [4]Department of Inorganic Chemistry, University of Yaounde 1, Yaounde, Cameroon

出　　处：《Crystal Structure Theory and Applications》2017年第2期11-24,共14页晶体结构理论与应用（英文）

摘　　要：A new silver complex salt [Ag(N2C11H10)2]NO3 (where N2C11H10 = 4,5-dihydro-1H-benzo[g]indazole), has been synthesized and characterized by elemental and thermal analyses, IR and 1HNMR spectroscopies, single crystal X-ray structure determination and DFT studies. Its molecular structure comprises of a silver center coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole molecule giving rise to a cationic complex entity, [Ag(N2C11H10)2]+ with as counter ion. The bulk structure is consolidated by N–H…O, C–H…π, Ag…π and Ag…O intermolecular interactions, thus generating a pseudo-helical network. The optimized structure, frontier molecular orbitals (HOMO and LUMO) and global reactivity descriptors were investigated by performing DFT calculations.A new silver complex salt [Ag(N2C11H10)2]NO3 (where N2C11H10 = 4,5-dihydro-1H-benzo[g]indazole), has been synthesized and characterized by elemental and thermal analyses, IR and 1HNMR spectroscopies, single crystal X-ray structure determination and DFT studies. Its molecular structure comprises of a silver center coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole molecule giving rise to a cationic complex entity, [Ag(N2C11H10)2]+ with as counter ion. The bulk structure is consolidated by N–H…O, C–H…π, Ag…π and Ag…O intermolecular interactions, thus generating a pseudo-helical network. The optimized structure, frontier molecular orbitals (HOMO and LUMO) and global reactivity descriptors were investigated by performing DFT calculations.

关 键 词：SILVER Complex Salt 4 5-dihydro-1H-benzo[g]indazole Hydrogen Bonds THERMOGRAVIMETRIC Analysis 1HNMR X-Ray DFT Studies 

分 类 号：O6[理学—化学]