Tetrel bond is analysed for a series of ZF4 (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of “Atoms in Molecules” (QTAIM) and the Natural Bond Orbitals (NBO) approaches. The Z-tetrel atoms of complexes analysed interact through their σ-holes with nitrogen or arsenic Lewis base centre...

Density functional theory dispersion corrected (DFT-D3)calculations and molecular dynamic (MD) simulation were applied to investigate the sensing ability of four types of receptors (RCs) composed of the ortho-phenylenediamine based bis-ureas for selective complexation with the anions such as Cl–, Br–, OAC–, PhCO2–, H2PO4– and HSO4– in the gas phase and DMSO. On the basis of the data obtained fr...

ortho Substituted (diphenylphosphoryl)-, (diphenylphosphorothioyl)- and (diphenylphosphoroselenoyl)-phosphinic amides o-C6H4(P(X)Ph2)(P(O)N(i)Pr2) (X = O (20a), S (20b), Se (20c)) were synthesized by ortho directed lithiation of N,N-diisopropyl-P,P-diphenylphosphinic amide (Ph2P(O)N(i)Pr2) followed by trapping with Ph2PCl and subsequent oxidation of the o-(diphenylphosphine)phosphinic amide (19...

Developing applications for metal-mediated base pairs (metallo-base-pair) has recently become a high-priority area in nucleic acid research, and physicochemical analyses are important for designing and fine-tuning molecular devices using metallo-base-pairs. In this study, we characterized the Hg(II)-mediated T-T (T-Hg(II)-T) base pair by Raman spectroscopy, which revealed the unique physical an...

A new condensed form of the Fukui function, the natural orbital Fukui function (NOFF), is proposed and derived from natural bond orbital occupancy. It is defined as the change in natural bond orbital occupancy upon electronic perturbation (electron addition to, or depletion from, a molecular system). Applying NOFF to a series of cycloaddition reactions (e.g., [4 + 2] and [2 + 1] cycloadditions)...

Through N-alkylation of 1,4-diazabicyclo [2.2.2] octane with 1-bromooctane a new ionic liquid, namely 1?octyl?1,4?diazabicyclo octan?1?ium Bromide [C8DABCO+][Br?] has been synthesized and characterized by FT-IR, FT-Raman 1H 13C-NMR spectroscopies. Three C-H•••Br bonds were predicted natural bond orbital (NBO), atoms in molecules (AIM) calculations orders but monodentate coordination between cat...

ABSTRACT. A novel distorted square-planar palladium(II) complex of the type [Pd(Hdz)(PPh3)Cl], where (Hdz = dithizone mono deprotonate and PPh3 triphenylphosphine), was synthesized in dichloromethane reactions between PdCl2 a mixture Hdz PPh3. The new Pd(II) has been identified by FT-IR, electronic spectra, DFT calculations, molar conductivity, single-crystal X-ray diffraction. An diffraction s...

Density functional theory methods(DFT) and natural bond orbital (NBO) analysis were used to investigate the effects of isomerism and side chain mutation at a microscopic level on the stability, binding energy and NMR/NQR tensors of structural isomers, L- methionylasparagine (Met-Asn) and L- asparagylmethionine (Asn-Met) in the gas phase. The results represented that the isomerism and side chain...

The effects of weak intermolecular interactions on 10 vibrational normal modes of pyrimidine are investigated by Raman spectroscopy and electronic structure computations. Hydrogen-bonded networks of water induce a shift to higher energy in certain normal modes of pyrimidine with increasing water concentration, while other modes are relatively unaffected. Pyrimidine molecules also exhibit weak C...

Photovoltaic energy sources are increasingly in demand due to the cost of petroleum fuels and concerns about carbon emissions. For this reason, it is important determine photovoltaic properties compounds that thought be suitable for these sources. Here, 1,1,2,3,4,5-Hexaphenyl-1H-silole (HPS) 1,1,2,3,4,5-Hexaphenyl-1H-germole (HPG) have excellent properties, electronic charge transport were inve...