A search through the Cambridge Structural Database (CSD) for crystal structures containing the [FHF] ́ anion was carried out. Forty five hydrogen bifluoride structures were found mainly with the H-atom moved from the mid-point of the F . . . F distance. However several [FHF] ́ systems characterized by D8h symmetry were found, the same as this anion possesses in the gas phase. The analysis of CSD ...

The FT-IR and FT-Raman spectra of p-hydroxy-N-(p-methoxy benzylidene) aniline have been recorded in the region 4000-400 cm and 3500-100 cm, respectively. The optimized molecular geometry, vibrational frequencies in ground state have been calculated using density functional B3LYP methods (DFT) with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies ...

Transition-metal complexes bearing fluorinated phosphane and thiolate ligands has been an area of study in recent years and the chemical context of the current work is related to the metal-assisted functionalization of fluorinated derivatives. The cis and trans isomers of the square-planar complex bis[(pentafluorophenyl)diphenylphosphane-κP]bis(2,3,5,6-tetrafluorobenzenethiolato-κS)platinum(II)...

A staggering structural diversity for the microsolvation of F- with up to six water molecules is uncovered in this work. Given the structural variety and the proximity in energy among several local minima, we show here that in order to match available experimental data, statistical averages over contributing structures are needed, rather than assigning experimental values to isolated structures...

1N-methyl-1S-methyl-2-nitroethylene (NMSM) is an important intermediate in the synthesis of anti-ulcer drug Ranitidine. NMSM is a push pull alkene equivalent to glycine possessing both electron-donating and withdrawing nitro group at both ends of olefinic bond. The solid phase FT-IR and FT-Raman spectra of NMSM have been recorded in the region 4000-400cm and 3500-100cm, respectively. The molecu...

The benzene complexes with dimethyl sulfur (DMS) and fluorinated DMS (FDMS) have been investigated using ab initio calculations. The natural bond orbital (NBO) charge population on S atom varies remarkably for different conformations of DMS and FDMS, which determines the possible binding modes for their benzene complexes. The electronegative substituent at the methyl group of DMS causes a signi...

An ensemble of ten silicate clusters is examined using quantum chemical calculations (Density Functional Theory) as a potential model to study the effect of polymerization of the SiO 4 units on Raman intensities of silicates (crystalline and amorphous). Quite originally, instead of saturating non-bridging oxygen (NBO) with hydrogen atoms as generally found in the literature for similar approach...

in this study, b12n12 nano ring has been selected because it consist of four 6-side rings and polar bonds b-n which in comparison with non-polar bonds c-c, is more suitable for the study of the absorption of other compounds. so reactivity and stability of benzene alone and in the presence b12n12 nano ring field checked. to determine the non-bonded interaction energies between benzene and b12n12...

to investigate non-bonded interaction of phenanthrene and bn nanostructure, geometric structure of phenanthrene and b12n12 nano-ring with b3lyp method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. the main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences nano ring field. therefore reactivity and s...

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...