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...

Abstract Halogenated MXenes have been experimentally demonstrated to be promising two-dimensional materials for a wide range of applicability. However, their physicochemical properties are largely unknown at the atomic level. In this study, we applied density functional theory (DFT) theoretically investigate halogenation effects on structural, electronic, and mechanical characteristics Ti 3 C 2...

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...

The electronic, hydrophobic and global reactivity parameters of modeled 28 different 5,8-quinolinequinone derivatives have been calculated using DFT (B3LYP)/6-31G(d,p) method basis set. molecular descriptors are chosen polarizability, dipole moment, frontier orbital energy, volume, ionization potential, electron affinity, electronegativity, hardness, softness, electrophilic index, molar refract...

Group electronegativities, which take into account the influence of chemical environment, are calculated. Equilibrium electronegativity is defined on the basis of group electronegativity. Using relative bond lengths and equilibrium electronegativies, we create a novel semiempirical topological descriptor, Nt. A quantitative structure-property relationship (QSPR) model is subsequently developed ...