In this paper, Exchange and Correlation energies of boron nitride with the formula of B12N12 are calculated by using the DFT methods with STO-3G, 6-31G AND 6-311G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange ...

The effects of weak intermolecular interactions on 10 vibrational normal modes of pyrimidine are investigated by Raman spectroscopy and electronic structure computations. Hydrogen-bonded networks of water induce a shift to higher energy in certain normal modes of pyrimidine with increasing water concentration, while other modes are relatively unaffected. Pyrimidine molecules also exhibit weak C...

Through N-alkylation of 1,4-diazabicyclo [2.2.2] octane with 1-bromooctane a new ionic liquid, namely 1?octyl?1,4?diazabicyclo octan?1?ium Bromide [C8DABCO+][Br?] has been synthesized and characterized by FT-IR, FT-Raman 1H 13C-NMR spectroscopies. Three C-H•••Br bonds were predicted natural bond orbital (NBO), atoms in molecules (AIM) calculations orders but monodentate coordination between cat...

The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics complex. theoretical structural parameters such as bond length, angle, and dihedral angle are determined DFT methods well agreed single crystal X-ray diffraction parameter...

The molecular structure and conformational properties of 2,2,2-trichloroethyl chloroformate, ClC(O)OCH2CCl3 were determined experimentally using gas-phase electron diffraction (GED) and theoretically based on quantum-chemical calculations at the MP2 and DFT levels of theory. Further experimental measurements such as UV-visible, IR and Raman spectroscopy were complemented with the corresponding ...

Intermolecular interactions play a vital role in crystal structures. Therefore, we conducted a topological study, using Hirshfeld surfaces and atom in molecules (AIM) analysis, to decompose and analyze, respectively, the different intermolecular interactions in six hydrazone-diacetyl platinum(II) complexes. Using AIM and natural bond orbital (NBO) analyses, we determined the type, nature, and s...

We report a photoelectron spectroscopy and density functional theory (DFT) study on the electronic and structural properties of Nb(3)(-), Nb(3)O(-), Nb(3)O(2)(-), and the corresponding neutrals. Well-resolved photoelectron spectra are obtained for the anion clusters at different photon energies and are compared with DFT calculations to elucidate their structures and chemical bonding. We find th...

we have evaluated the nmr shielding tensors for a:t,g:c,a:u in watson-crick, and u-quartet. we have computed nmr shielding tensors at b31yp level by using 6-31g(d) basis set. we have compute anisotropy and asymmetry in a:t,g:c,a:u and u-quartet. the nmr shielding tensors were calculated using the giao method. the natural bonding orbital analysis (nbo) were performed. nbo calculation have been ...

The Raman and infrared (IR) spectra for the alkali metaphosphate crystals composed of Q2 units pyrophosphate crystal Q1 were assessed by density functional theory calculations. assignments peaks calculated IR consistent with reported phosphate glasses except assignment around 1100 cm?1 crystals. Peaks have been assigned to asymmetric stretching vibrations bonds between phosphorus atoms non-brid...