TITLE:
Synthesis, Structural Characterization and DFT Studies of Silver(I) Complex Salt of Bis(4,5-dihydro-1H-benzo[g]indazole)
AUTHORS:
Tanyi Rogers Fomuta, Golngar Djimassingar, Jean Ngoune, Nana Odette Ngnabeuye, Jean Jacques Anguile, Justin Nenwa
KEYWORDS:
Silver Complex Salt, 4, 5-dihydro-1H-benzo[g]indazole, Hydrogen Bonds, Thermogravimetric Analysis, 1HNMR, X-Ray, DFT Studies
JOURNAL NAME:
Crystal Structure Theory and Applications,
Vol.6 No.2,
May
28,
2017
ABSTRACT: 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.