InteGriTy is a software package that performs topological analysis following the AIM (atoms in molecules) approach on electron densities given on threedimensional grids. Tricubic interpolation is used to obtain the density, its gradient and the Hessian matrix at any required position. Critical points and integrated atomic properties have been derived from theoretical densities calculated for th...

The concept of CH...O hydrogen bonds has recently gained much interest, with a number of reports indicating the significance of these non-classical hydrogen bonds in stabilizing nucleic acid and protein structures. Here, we analyze the CH...O interactions in the protein-DNA interface, based on 43 crystal structures of protein-DNA complexes. Surprisingly, we find that the number of close intermo...

The molecules of ethyl 5-amino-1-(4-cyanophenyl)-1H-imidazole-4-carboxylate, C13H12N4O2, are linked into a chain of alternating R(2)2(10) and R(4)4(34) rings by a combination of N-H...N and C-H...N hydrogen bonds. In ethyl 5-amino-1-(4-chlorophenyl)-1H-imidazole-4-carboxylate, C12H12ClN3O2, where the ethyl group is disordered over two sets of sites, a combination of N-H...O, N-H...N, C-H...N an...

The effect of hydroxyl group in hexanol and p-cresol on the carbonyl vibration of representative compounds belonging to methyl methacrylate, ethyl methacrylate and butyl methacrylate in carbon tetrachloride has been studied by FTIR spectroscopic method. The integrated intensities and change in dipole moments for O-H and C=O bonds were calculated. Utilizing Nash method, the formation constant an...

The asymmetric unit of the title compound, C(8)H(9)NOS, contains two independent mol-ecules with the meth-oxy groups oriented in opposite conformations. The mean planes of the carbothio-amide groups are tilted by 7.88 (15) and 11.16 (9)° from the mean planes of the benzene rings. In the crystal, the mol-ecules form dimers via intermolecular N-H⋯S inter-molecular hydrogen bonds, resulting in eig...

The title compound, C(20)H(18)Cl(2)F(2)N(2)O(5), is considered to belong to the fourth generation of insecticides with properties such as high selectivity, low acute toxicity for mammals and high biological activity. An intramolecular N-H⋯O hydrogen bond results in the formation of a six-membered ring. In the crystal structure, intermolecular N-H⋯O and C-H⋯F hydrogen bonds link the molecules.

The effect of vanillin on the corrosion behavior of AA6061 Al alloy in 3.5% NaCl solution wasinvestigated using potentiodynamic polarization and electrochemical noise (EN) techniques. Vanillinoffers interesting possibilities for corrosion inhibition due to its nontoxicity and high solubility inaqueous media. The best inhibition effect at 200 ppm vanillin was a marked characteristic of theinhibi...

The new complex of [H2en][Cu(pydc)2].2H2O (1) (where H2en and pydc are ethylenediammonium and 2,6-pyridinedicarboxylate, respectively) was synthesized by the reaction of a mixture of ethylenediamine (en) and 2,6-pyridinedicarboxylic acid (H2pydc) in a mixture of CH3OH/H2O as solvent. This complex was fully characterized by elemental analysis, IR, UV–Vis spectroscopy as well as single-crystal X-...

A combined experimental and theoretical study of one oxaphosphinane derivative was made on the basis of a topological analysis of its electron density distributions. The electron density was determined from a high-resolution X-ray diffraction data set measured with synchrotron radiation at 100 K, whereas theoretical calculations were performed using density functional theory (DFT) methods at th...

The pyridine rings of the title compound, C(18)H(23)N(3), are in a nearly perpendicular orientation relative to the plane defined by the three amino-bonded C atoms, making dihedral angles of 87.4 (1) ° and 84.2 (1) °. One of the pyridine N atoms acts as an hydrogen-bond acceptor for two pyridine C-H groups. By means of these intermolecular hydrogen bonds, the mol-ecules form a two-dimensional n...