in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

Singly occupied molecular orbital?highest orbital (SOMO?HOMO) conversion (inversion), SHC, is a phenomenon in which the SOMO lower energy than doubly orbitals (DOMO, HOMO). A non-Aufbau electronic structure leads to unique properties such as switch bond dissociation and generation of high-spin species on one-electron oxidation. In addition, pronounced photostability these has been reported rece...

The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] [L(CO)2Mo≡C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) carbyne complexes were investigated by quantum chemical calculations. optimized at B3LYP/LANL2DZ/6-31G(d) level. Structural parameters, vibration spectra, electronic spectra NMR computationally o...

BACKGROUND: Seven dioxaborole compounds are investigated in this study. Structural and spectral characterizations done at the M062X/6-31+G(d,p) level water. Active sites of these determined by contour plots frontier molecular orbital electrostatic potential (MEP) maps. Electrophilic nucleophilic attack regions determined. Since SARS-CoV-2 is a worldwide health problem, antiviral properties stud...

The geometries, chemical shifts, aromaticity, and reactivity of finite-length open-ended armchair single-walled carbon nanotubes (SWCNTs) have been studied within density functional theory. The widely used model of capping hydrogen atoms at the open ends of a SWCNT changes the chemical activity of the SWCNT and destabilizes the frontier molecular orbitals. The edge pi-orbital of the open ends e...

Today's champion organic (opto-)electronic devices comprise an ever-increasing number of different organic-semiconductor layers. The functionality of these complex heterostructures largely derives from the relative alignment of the frontier molecular-orbital energies in each layer with respect to those in all others. Despite the technological relevance of the energy-level alignment at organic h...

A structure-activity relationship of the cytotoxic activity of tropolone derivatives was discussed, using theoretical calculations. In order to clearly divide the tropolones into two structurally analogous groups, four different dipole moments (muG, muESP-G, muW and muESP-W) and heats of formation (deltaHf) of the tropolones [1-21] were calculated in the gas-phase and in water-solution by the c...

Trinuclear rare-earth-metal methylidene (CH2 2−) complexes are an emerging class of compounds that serve as methylidene transfer agents for methylenation of carbonyl compounds. Herein, the reaction of a trinuclear scandium methylidene complex with acetophenone was used as a model reaction of the multimetallic-cooperating methylidene transfer case, and its detailed mechanism has been investigate...