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

摘要

A new silver complex salt [Ag(N_(2)C_(11)H_(10))_(2)]NO_(3) (where N_(2)C_(11)H_(10 )= 4,5-dihydro-1 H -benzo[g]indazole), has been synthesized and characterized by elemental and thermal analyses, IR and ~(1)HNMR 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-1 H -benzo[g]indazole molecule giving rise to a cationic complex entity, [Ag(N_(2)C_(11)H_(10))_(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.