The metallophilic interactions were investigated within chains of oppositely charged rhodium carbonyl complexes. The cationic [Rh(CO)(2)(L)](+) (L = 2,2'-bipyridine and 1,10-phenanthroline) and anionic [RhCl(2)(CO)(2)](-) units were self-assembled into one dimensional rhodium chains supported by electrostatic interactions. The array of Rh centers in {[Rh(CO)(2)(2,2'-bpy)][RhCl(2)(CO)(2)]}(n) wa...

FOX-7 (1,1-diamino-2,2-dinitroethylene) recently is expected as a relatively new energetic material with high-performance and low sensitivity. The RHF and MP2 levels and DFT method with B3LYP functional with aug-cc-pVDZ basis set have been used for obtaining equilibrium geometry and Rho function (electron density distribution). By the aid of fundamental physical theorems implemented in the ...

The computational insights illustrate the intramolecular hydrogen bonding/stability versus aromaticity analyses of a variety several sets multi-substituted OH/SH benzenes using quantifying approaches (NICS, HOMA, PDI, and AIBIC for aromaticity) (Relative Energy, HOMO-LUMO gap, QTAIM, HBSBIC stability/hydrogen bond strength) in framework density function theory (DFT) approach ab initio calculati...

In this work, the structural, electronic, and vibrational properties of L-asparagine were studied using Raman spectroscopy density functional theory (DFT) calculations. The molecular geometry zwitterionic (ZWASN) was optimized based on B3LYP/6-311++G(d,p) basis set. Intramolecular H-bonding in analyzed surfaces electrostatic potential (MEP), quantum atoms molecules (QTAIM), reduced gradient (RD...

A conformational analysis has been carried out for monoprotonated, unprotonated and deprotonated glycine dimers in the gas phase an aqueous solution. MP2/6-311++(d,p), B3LYP/6-311++(d,p) M06/6-311++(d,p) optimizations were performed more than 200 initial conformations comprising nonionic (COOH–CH2–NH2) (N) zwitterionic (COO−–CH2–NH3+) (Z) structures neutral monomers. All methods indicate that Z...

The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp -C5Me5), was explored by using Quantum Theory Atoms-in-Molecules (QTAIM). properties bond critical points such as delocalization indices δ (A, B), electron density ρ(r), local kinetic energy G(r), Laplacian ∇2ρ(r), H(r...

The cocrystallization of trans-[PtI2(NCN(CH2)5)2] and iodoform (CHI3) yields crystalline adduct trans-[PtI2(NCN(CH2)5)2]∙2CHI3, the structure which was studied via single-crystal X-ray diffractometry (XRD). In XRD apart from rather predictable C–H∙∙∙I hydrogen bonds (HBs) C−I∙∙∙I halogen (XBs) with iodide ligands, we identified C–I∙∙∙Pt metal-involving XBs, where platinum center functions as an...