In the title compound, [Ir(C15H22BN6)(C8H7O)Cl]·CHCl3, the Ir atom is formally trivalent and is coordinated in a slightly distorted octa-hedral geometry by three facial N atoms, one C atom, one O atom and one Cl atom. The Ir=Ccarbene bond is strong and short and exerts a notable effect on the trans-Ir-N bond, which is about 0.10 Å longer than the two other Ir-N bonds. The chloro-form solvent mo...

In the title Mannich base, C(20)H(21)N(3)O(3), an isatin derivative of thymol, the O-CH(2)-C(=O)-N(H)-N fragment connect-ing the aromatic and fused-ring systems is approximately planar, with the N-N single bond in a Z configuration. The amino H atom of this N-N fragment is intra-molecularly hydrogen bonded to the carbonyl O atom of the indolinone fused ring as well as to the phen-oxy O atom of ...

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), both in the gas phase. in some...

The eccentricity connectivity index of a molecular graph G is defined as (G) = aV(G) deg(a)ε(a), where ε(a) is defined as the length of a maximal path connecting a to other vertices of G and deg(a) is degree of vertex a. Here, we compute this topological index for some infinite classes of dendrimer graphs.

Two new approaches are presented for the calculation of atom and bond parameters for heteroatom-containing molecules used in computing graph theoretic invariants. In the first approach, the atom and bond weights are computed on the basis of relative atomic electronegativity, using carbon as standard. In the second system, the relative covalent radii are used to compute atom and bond weights, ag...

The planes of the aromatic rings of the title compound, C(12)H(12)N(2)O, are twisted by 50.33 (15)°. The phenol O atom is a hydrogen-bond donor to the pyridine N atom, resulting in the formation of an eight-membered ring in the mol-ecule. The amino N atom is a hydrogen-bond donor to the phenol O atom of an adjacent mol-ecule; this hydrogen bond leads to the formation of a helical chain that run...

MOTIVATION Prediction of disulfide bond connectivity facilitates structural and functional annotation of proteins. Previous studies suggest that cysteines of a disulfide bond mutate in a correlated manner. RESULTS We developed a method that analyzes correlated mutation patterns in multiple sequence alignments in order to predict disulfide bond connectivity. Proteins with known experimental st...

Density functional theory (DFT) calculations were performed on tripeptide arginyl-glycyl-aspartic acid (RGD) as an efficient drug carrier to deliver the commercially famous cyclophosphamide (CP) anticancer drug within ethanol solution. The most negative binding energy (-5.22 kcal/mol) was measured for the CP-RGD-7 created through the H-bond interaction between the P=O (phosphoryl) oxygen atom o...

The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S wit...