Dipole-bound anions of 27 molecules containing either a carbonyl, nitrile, or sulfoxide group were studied using Rydberg electron transfer ~RET! reactions with rubidium atoms excited to ns S and nd D excited states. The electron affinity of each molecule was obtained from the Rydberg state, nmax * , that gave the largest negative ion yield using the empirical relationship electron affinity5 23/...

This study investigated the effects of solvents’ polarities on the geometry and electronic properties of 2-(2-nitrovinyl) furan, (NVF). The investigation was carried via theoretical approach, using an ab-initio [Hartree Fock (HF/6-31G*)] and Density Functional Theory (DFT/B3LYP/6-31G*).The properties investigated are optimized structures, energy gaps (ELUMO – EHOMO) and as...

New molecular descriptors based on statistical descriptions of the local ionization potential, local electron affinity and the local polarizability at the surface of the molecule are proposed. The significance of these descriptors has been tested by calculating them for the Maybridge database in addition to our set of 26 descriptors described previously. The new descriptors show little correlat...

ABSTRACT. In this research, theoretical and experimental investigation was performed on the structural spectral data of aminothiophenol isomers. The electronic structure analyses were by density functional theory at B3LYP level with LanL2DZ basis set in gas phase isolated compounds ground state. Potential energy distribution analysis to determine assignments vibration bands. Experimental spectr...

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...

the term electronegativity .was introduced by linus pauling, who characterized on the basis ofthermodynamic data from the energies of the single bonds. in present study, the density functional theory(dft) was used to calculate electronegativity of atoms. the base of calculation is similar to pauling andmulliken methods. the results indicate that the largest value of electronegativity for fluori...

The dielectric response of a quasi-one-dimensional electron system is studied by including fluctuation effects (in the polarizability) and by using a recently derived analytic form for the electron-electron interactions. General forms for the polarizability matrices both for the intraand inter-subband cases are presented. The generalized polarizability is analytic over the whole region of the w...

The effects of temperature variation on the electric polarizability of mesoscopic metallic nanoparticles is studied via a theoretical model in which the temperature dependence of the electron–phonon and electron–electron scattering rates are taken into account. Furthermore, the nonlocal response of the metal, which is significant for particles of mesoscopic dimensions, is also included. It is f...

The electronic and nonlinear optical (NLO) properties of octaphyrin derivatives were studied by employing the DFT/TDFT at CAM-B3LYP/6-311++G (2d, 2p) level of the theory. Thiophene, phenyl, methyl and cyano moieties were substituted on the molecular framework of octaphyrin core, in order to observe the change in optoelectronic and nonlinear response of these systems. The frontier molecular orbi...

The time evolution of the electron density and the resulting time dependence of Fourier components of the X-ray polarizability of a crystal irradiated by highly intense femtosecond pulses of an X-ray free-electron laser (XFEL) is investigated theoretically on the basis of rate equations for bound electrons and the Boltzmann equation for the kinetics of the unbound electron gas. The photoionizat...