In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

The present paper illustrates key features of charge transfer between calcium atoms and prototype conjugated hydrocarbons (ethylene, benzene, and coronene) as elucidated by electronic structure calculations. One- and two-electron charge transfer is controlled by two sequential conical intersections. The two lowest electronic states that undergo a conical intersection have closed-shell and open-...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...

Molecular level insight into the interaction between volatile organic compounds (VOCs) and aerosols is crucial for improvement of atmospheric chemistry models. In this paper, the interaction between adsorbed toluene, one of the most significant VOCs in the urban atmosphere, and the aqueous surface of aerosols was studied by means of combined molecular dynamics simulations and ab initio quantum ...

Ab initio Hartree-Fock molecular orbital calculations were applied to the crystalline imidazole and its derivatives in order to examine systematically the effect of possible N–H·· ·N type hydrogen bonding on the nuclear quadrupole interaction parameters in these materials. The nitrogen quadrupole coupling constant (QCC) and the asymmetry parameter ( ) of the electric field gradient (EFG) were f...

The gas phase photoelectron (PE) spectra of LnCp3 (Cp = η-C5H5; Ln = Pr, Nd, Sm), measured with a wide range of photon energy, are reported. Resonances observed in the photon energy regions of 4d to 4f excitation enable identification of ion states resulting from 4f ionization. For all three compounds molecular ion states characteristic of both 4f(n) and 4f(n-1) configurations are observed (Pr,...

The purpose of this research is to determine the structure's electrophilic and nucleophilic character by examining at local global chemical activity factors. electronic behavior Poly (ɛ-caprolactone) was investigated theoretical quantum computation for purpose. Natural Bonding Orbital (NBO) analysis a powerful technique studying stabilization energy E(2), conjugated interactions, charge transfe...

the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...

IGhi satellite of l h x-ray fluorescence spectra were measured with two-crystal spectrometer. The intensity of the multivacancy satellite depends on the covalency of the orbital from which the electron(s) is(are) shaken off. However if a resonance condition holds, then the satellite is anomalously weak due to resonant electron transfer (RET) from the center atom to the ligands. Some examples of...