The photocatalytic activity of meso-tetraphenylporphyrins with different metal centers (Fe, Co, Mn and Cu) adsorbed on TiO(2) (Degussa P25) surface has been investigated by carrying out the photodegradation of methyl orange (MO) under visible and ultraviolet light irradiation. The photocatalysts were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), diffuse reflectan...

Ab initio and DFT molecular orbital calculations predict that acetyl radical reacts with acetylene through interactions primarily involving the SOMO of the radical and the in-plane π-bond of acetylene. An energy barrier (∆E1) of 39.6 kJ mol‒1 is predicted for the preferred anti arrangement of reactants at the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVDZ level of theory. NBO analysis reveals additional in...

In this research at the first, captopril drug (CA) and its fullerene connected form (FCA) wereoptimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at theB3LYP/6-31G quantum chemistry level, in the gas phase and the liquid phase. These calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. Forinstance, Densi...

The hybrid density functional theory (B3LYP) and ab initio molecular orbital (HF) based methods and Natural Bond Orbital (NBO) interpretation were used to analyze the conformational behaviors of 2,5,5-trimethyl-1,3,2-dioxaphosphinane 2-selenide (compound 1), 2,5,5-trimethyl-1,3,2-dithiaphosphinane 2-selenide (compound 2) and 2,5,5-trimethyl-1,3,2-diselena phosp...

Molecular structure and vibrational frequencies of 4,4,4-trifluoro-1-phenyl-1,3-butanedione, known as trifluorobenzoylacetone (TFBA), have been investigated by means of density functional theory (DFT) calculations. The results were compared with those of benzoylacetone (BA), acetylacetone (AA), and trifluoroacetylacetone (TFAA). Comparing the calculated and experimental band frequencies and int...

The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocaliza...

In this paper, ab initio calculations were performed on the ternary complex formed by HB(CO)2, XCN (X = Cl, Br) and YF (Y = Li, H, Cl). In these complexes boron act as a non-classical electron donor to form a unconventional halogen bond. The cooperative effect between the B•••X halogen bond and lithium/hydrogen/halogen bond was investigated. The calculated results show that the B•••X and N•••Y ...

in the present study, the interactions of three different lithium species li+, li3+ and ch3li with several different sites of the most stable tautomers of dna nucleo-bases are presented. this investigation is based on the results of thermochemical properties, quantum theory of atoms in molecules (qtaim) and natural bond orbital (nbo) analysis, obtained at b3lyp/6-311++g(d,p) level of theory. th...

In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...

in this research at the first metoprolol drug and its fullerene derivative were optimized. natural bond orbital (nbo), nuclear indepndent chemical shift (nics) and finally ir calculations, for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical...