DFT-GGA method of Perdew-Burke-Ernzerhof (PBE) is used with aug-cc-PVTZ, 6-311++G**, and Def2-TZVP large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (H2O···HNH-Ph), and nitrogen lone pair with hydrogen of water molecule (Ph-H2N···HOH...

A new metal-organic compound, [Fe(Pydc)(DMSO)(H2O)Cl], (where Pydc is pyridine-2, 6-dicarboxylate and DMSO is dimethyl sulfoxide), has been synthesized and characterized by singlecrystal X-ray diffraction, TGA/DTA, IR and Raman spectroscopy. Green-yellow crystals,crystallized in the monoclinic system, space group P21/n, a = 7.2461(4) Å, b = 10.3018(4) Å, c =17.7667(10) Å, α = 90°, β = 90.014°(5...

When crystallized from ethanol, 7,7-dimethyl-2-pyridin-4-yl-6,7-dihydro-1,2,4triazolo[1,5-a][1,3,5]triazin-5-amine forms crystals which have monoclinic (P21/n) symmetry with unit cell dimensions a = 7.3326(5) Å, b = 19.4897(14) Å, c = 8.6586(6) Å, α = 90°, β = 106.069(2)°, γ = 90°, V = 1189.06(14) Å, Z = 4. The triazine ring in the molecule has a flattened boat conformation with gem-dimethyl gr...

Hydrogen bonds formed between C-H and various hydrogen bond acceptors play important roles in the structure of proteins and organic crystals, and the mechanisms of C-H bond cleavage reactions. Chloroform, a C-H hydrogen bond donor, can form weak hydrogen-bonded complexes with acetone and with dimethylsulfoxide (DMSO). When chloroform is dissolved in a mixed solvent consisting of acetone and DMS...

   In This research the effect of fluorine and chlorine substituents on the electronic and opticalproperties of pentacene molecule have been investigated based on density functional theory as implemented in SIESTA code. The results show thatthe full replacement of hydrogen atoms with fluorine and chlorine in pentacene molecule, leads to ...

The trinuclear arene–ruthenium cluster cation [H3Ru3(C6H6)(C6Me6)2(O)] þ, containing a l3-oxo cap and three arene ligand that span a hydrophobic pocket above the metal skeleton, has been crystallised as tetrafluoroborate salt in the presence of variou guest molecules. The host–guest complexes have been characterised by single-crystal X-ray structure analysis. With chloroform a the guest molecul...