A new mixed  halo chromate  nanoparticle compound was synthesised and characterized. Triphenylphosphonium trifluoroiodochromate (III)[P(C6H5)3H]+[CrF3I]- nanoparticle was synthesized by using triphenylphosphonium  iodide reaction with CrF3, in the presence of  3-mercaptopropionic acid. This method is a simple and direc...

: in this work, different levels of theory containing hf, b3lyp, and mp2 with different basis sets such as 6-31g, 6-31g*, 6-311g, 6-311+g, 6-31+g*, 6-31+g are used to predict relative acidity constants of some aniline derivatives. three different kinds of radii containing uahf, bondi, and pauling are used to study how cavity forms change acidity constants. in all cases, dpcm model is used to si...

the aim of the present study was to prepare new cluster (b6c4si) as an antibiotic carrier. density functional theory (dft) method at the b3lyp level of theory in conjugate with the 6-311g** basis set was used to evaluate the interaction between b6c4si cluster and penicillin. binding parameters, homo, lumo and homo- lumo gap were calculated. results show the ‍ b6c4si homo–lumo gap value of 0.13...

in the first part of this work, correlation between optical activity and elements of magnetic susceptibility tensor (mst) for five classes of model small molecules containing a single chiral center has been studied using quantum computational techniques at dft-b3lyp level of theory with 6-311g basis set. several molecular properties are used to reduce the mst elements prior to the examination o...

that particles are of less than 100nm in diameter called nano particles (nps) and there are in the world naturally like volcanic activity. in the present investigation a new mixed halomercurate nano particle compound was synthesised and characterized. triphenylphosphonium trichloromercorate (ii) [p(c6h5)3h]+[hgcl3]- nanoparticle was synthesi -zed by using triphenylphosphonium chloride reaction ...

in this study the hardness swct was calculated with b3lyp,hf method and 3-21g,6-31g,6-311g basis set .then it was investigated with the best method(b3lyp) and basis set(6-31g) to study the adsorption effects co2 on the hardness of swcnt with gap homo-lumo in two shape: horizontal, vertical and top-center-bridge and we also provide the effects of co2 adsorption on the electronic properties(dos) ...

one-pot, four-component procedure for the synthesis of a small library of new chiral spiro- oxindolopyrrolidines with high regio-, diastereo- (>99:1 dr), and enantioselectivity (up to 80% ee) is described. in this process, the regio- and stereochemical 1,3-dipolar cycloaddition of azomethine ylides, which were generated insitu by the reaction of isatin derivatives and sarcosin,with optically ac...

The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, DFT/B3LYP approach was optimize structure. energy gap of molecule has calculated using lowest unoccupied molecular orbital (LUMO) with highest occupied (HOMO). stability charge delocalization Title investigated natural bond (NBO) analysis. dipole moment, polarizability, first-order hyperpolarizability, as ...

A quantum-chemical analysis of the effect a constant magnetic field on radical formation in processes chain oxidation organic compounds by molecular oxygen is presented. The calculation total electronic energies and thermodynamic functions involved reactions was performed density functional method with hybrid exchange-correlation Becke, Lee, Yang Parr DFT B3LYP/6-311G** using NWChem software pa...

4,4-Difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY)-based BOD-Pyr compound was synthesized according to the literature and HOMO LUMO energies of were calculated by DFT/B3LYP/6-311G(d,p) method using on Gaussian 09 W. Au/BOD-Pyr/n-Si/In Schottky diode fabricated thermal evaporation spin coating technique. The electronic photovoltaic properties have been investigated current-voltage (I-V) measure...