RESUMEN
The title compound, (C7H10NO)[SnCl3], is a new compound with non-linear optical (NLO) properties. The structure is pseudocentrosymmetric; the absence of an inversion centre was proved by the Kurtz and Perry method showing a significant second harmonic generation (SHG) signal about ten times lower than that from potassium dihydrogenphosphate. The crystal structure exhibits alternating organic and inorganic layers parallel to the ab plane, which are stabilized by inter-molecular N-Hâ¯Cl inter-actions.
RESUMEN
The structure of the title compound, [Cd(NCS)2(C7H9NO)2] n , consists of cadmium-thio-cyanate layers parallel to the ab plane. Pairs of Cd(II) ions are bridged by two end-to-end inversely bridging µ-NCS-N:S thio-cyanate groups, forming a two-dimensional network with the remaining two trans positions of the octa-hedrally coordinated Cd(II) ions occupied by the N atoms of two neutral 2-meth-oxy-aniline ligands. The crystal structure is stabilized by intra-layer N-Hâ¯S hydrogen bonds.
RESUMEN
In the ethyl-enedi-ammonium dication of the title salt, C2H10N2 (2+)·Cl(-)·SCN(-), the N-C-C-N torsion angle is 72.09â (12)°. In the crystal, an extensive three-dimensional hydrogen-bonding network, formed by N-Hâ¯Cl and N-Hâ¯N hydrogen bonds, holds all the ions together.
RESUMEN
The asymmetric unit of the title compound {(C6H18N2)2[Sb2Br10]·H2O} n , consists of two tetra-methyl-ethylendi-ammonium cations that are located on centres of inversion, as well as one tetra-methyl-ethylendi-ammonium cation, one water mol-ecule, one distorted octahedral [SbBr6](3-)anion and one bisphenoidal [SbBr4](-) anion in general positions. The [SbBr6](3-) and [SbBr4](-) anions are linked together by two long Sb-Br bonds of 3.2709â (8) and 3.5447â (7)â Å into {[Sb2Br10](4-)} n chains along [001]. One of the three tetra-methyl-ethylendi-ammonium cations is disordered and was refined using a split model (occupancy ratio 0.58:0.42). The cations and the water mol-ecule are connected to the {[Sb2Br10](4-)} n polymeric anions by weak N-H â¯Br and O(water)-H â¯Br hydrogen bonding.
RESUMEN
The asymmetric unit of the title compound, (C6H20N3)[BiCl6]·H2O, consists of a triprotonated bis-(3-aza-niumylprop-yl)aza-nium cation, two halves of an octahedral [BiCl6](3-) anion, each of the Bi(III) atoms lying on an inversion centre, and a water mol-ecule. In the crystal, the anions and water mol-ecules are linked by O-Hâ¯Cl hydrogen bonds, forming chains running parallel to [0-11]. The anionic chains and the cations are further linked into a three-dimensional network by N-Hâ¯Cl and N-Hâ¯O hydrogen-bond inter-actions.
RESUMEN
The structure of the title polymeric compound, [Cd(SCN)2(C6H8N2)2] n , exhibits a two-dimensional staircase-like structure parallel to (010) in which the Cd(II) atom lies on a twofold rotation axis and has a distorted octa-hedral CdS2N4 geometry involving four µ-1,3-(SCN) group donors and two N-atom donors from 1,3-phenyl-enedi-amine ligands, which also have twofold symmetry. The major contributions to the cohesion and the stability of this two-dimensional polymeric structure are the covalent Cd-S,N bonds and one weak intra-layer N-Hâ¯S hydrogen bond.
RESUMEN
In the title compound, (C8H12N)3[Sb2Br9], two of the three unique N,N-dimethyanilinium cations exhibit flip-flop disorder with an occupancy ratio of 0.58â (1):0.42â (1). N-Hâ¯Br hydrogen bonds link the organic cations and bioctahedral face-sharing anions into a three-dimensional network.
RESUMEN
In the title compound, (C8H12N)3[SnBr6]Br, the anilinium N atom of one of the three unique cations exhibits flip-flop disorder with an 0.60:0.40 occupancy ratio. In the crystal, N-Hâ¯Br hydrogen bonds link the N,N-di-methyl-anilinium cations and both Br(-) anions and [SnBr6](2-) dianions into a layered arrangement parallel to (001).
RESUMEN
The asymmetric unit of the title compound, (C7H10NO)2[SnBr6]·2H2O, contains one cation, one half-dianion and one lattice water mol-ecule. The [SnBr6](2-) dianion, located on an inversion center, exhibits a highly distorted octa-hedral coordination environment, with Sn-Br bond lengths ranging from 2.2426â (9) to 3.0886â (13)â Å. In the crystal, O-Hâ¯Br, N-Hâ¯Br, N-Hâ¯O and C-Hâ¯Br hydrogen bonds consolidate the packing, which can be described as consisting of alternating anionic (containing dianions and lattice water mol-ecules) and cationic layers parallel to ab plane.
RESUMEN
The crystal structure of (C6H20N3)SbCl5·Cl·H2O is built up of [NH3(CH2)3NH2(CH2)3NH3]3+ cations, [SbCl5]2- anions, free Cl- anions and neutral water molecules connected together by NHâ¯Cl, NHâ¯O and OHâ¯Cl hydrogen bonds. The optical band gap determined by diffuse reflection spectroscopy (DRS) is 3.78eV for a direct allowed transition. Optimized molecular geometry, atomic Mulliken charges, harmonic vibrational frequencies, HOMO-LUMO and related molecular properties of the (C6H20N3)SbCl5·Cl·H2O compound were calculated by Density functional theory (DFT) using B3LYP method with GenECP sets. The calculated structural parameters (bond lengths and angles) are in good agreement with the experimental XRD data. The vibrational unscaled wavenumbers were calculated and scaled by a proper scaling factor of 0.984. Acceptable consistency was observed between calculated and experimental results. The assignments of wavenumbers were made on the basis of potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The HOMO-LUMO study was extended to calculate various molecular parameters like ionization potential, electron affinity, global hardness, electro-chemical potential, electronegativity and global electrophilicity of the given molecule.