In the title compound, [Zn(C(21)H(25)N(3)O(2))], the Zn(II) atom is five-coordinate from three N donor atoms and two O donor atoms of the dianion ligand in a distorted trigonal-bipyramidal arrangement. Three methyl-ene groups of the ligand are disordered over two orientations in a 0.555 (6):0.445 (6) ratio.

a comprehensive study on the structural, electronic and nonlinear optical (nlo) properties of alumina nanostructures (al2o3)n with n = 2-5 belonging to the groups iii and vi dopants carried out by density functional theory. the nbo charges exhibit dopant atoms caused to the increasing charge transfer and introduces acceptor-donor model for nlo response of alumina nanostructures. under the influ...

A comprehensive study on the structural, electronic and nonlinear optical (NLO) properties of alumina nanostructures (Al2O3)n with n = 2-5 belonging to the groups III and VI dopants carried out by density functional theory. The NBO charges exhibit dopant atoms caused to the increasing charge transfer and introduces acceptor-donor model for NLO response of alumin...

In this paper, we report the synthesis and characterization of a new symmetric macroacyclic Schiff base ligand (H2L) and related complexes with different metals. (H2L) was synthesized by the one pot condensation reaction of 2-[2-(2-formyl phenoxy)ethoxy]benzaldehyde and 2-aminobenzenethiol in a 1:2 molar ratio. The acyclic Schiff base was characterized by IR, NMR spectroscopy and elemental anal...

NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) and ab initio molecular orbital (HF/6-311+G**) based methods were used to study the anomeric effects (AE), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...

NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) and ab initio molecular orbital (HF/6-311+G**) based methods were used to study the anomeric effects (AE), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...

In the centrosymmetric binuclear title compound, [Pb(2)(N(3))(2)(NCS)(2)(C(12)H(8)N(2))(4)], the N-donor atoms of one N-heterocycle and the N-donor atom of a thio-cyanate anion along with the sterically active lone-pair electrons comprise an approximate square; a plane through three atoms of this square is twisted slightly with respect to the square made up of the other four atoms (two from the...

The title compound, C(19)H(27)N(2)O(+)·Br(-), is the hydro-bromide of the trapping product of lithia-ted N,N,N',N'-tetramethylethylenediamine (TMEDA) with benzophenone. Thereby, the N atom of the NMe(2) group is selectively protonated and the respective trapping product represents a potential tridentate ligand with one O and two N donor atoms. The H atoms at N (H2N) and O (H1O) are involved in ...

The structure of an S2O mixed-donor macrocycle incorporating para-substituted xylyl subunit was characterized by a single crystal X-ray analysis. The crystal structure shows an exo-dentate orientation of sulfur and oxygen donor atoms due to the fully stretched aliphatic ring conformation. Thus all of torsional angles between donor atoms are arranged anti and S...S distance in a ring is 6.764(1)...

The ligand 4,4'-bipyrimidine combines a chelating bipyridine group and two terminal donor atoms into a single molecule; chelation to a single Ag(I) centre forms a square planar complex which can then form an extended planar ladder-type polymer by linking through linear Ag(I) centres whereas bis-coordination to an octahedral Co(II) centre yields a building block with four external donor nitrogen...