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 ...

Two very different quantum mechanically based energy decomposition analyses (EDA) schemes are employed to study the dominant energy differences between the eclipsed and staggered ferrocene conformers. One is the extended transition state (ETS) based on the Amsterdam Density Functional (ADF) package and the other is natural EDA (NEDA) based in the General Atomic and Molecular Electronic Structur...

Abstract In this study, ( E )-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite), a cyanurated H-acid (CHA) azo dye, was synthesized and characterized using FT-IR spectrophotometer GC-MS spectroscopy. A density functional theory (DFT) based B3LYP CAM-B3LYP method with 6–311 + G (d,p) basis set analysis computed for HOMO-LUMO, natural...

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2(p-nitrobenzyl)benzoxazole have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of vibrations are done using GAR2PED program. The optimized geometrical parameters are in agreement with that of similar deriva...

The experimental and theoretical study on the structure and vibrations of Naphthalene-2lyoxy acetic acid (NLA) are presented. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000-0 cm -1 and 3500-100 cm -1 . The molecular structure, vibrational wave numbers infrared intensities and Raman intensities were calculated using DFT (B3LYP) method with LANL2DZ and ...

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...

INTRODUCTION Postpartum depression (PPD) is a prevalent disorder. Studying the factors related to PPD will help to identify families at risk and provide preventive interventions. This can in turn improve the developmental trajectories for the children. Several previous studies have investigated risk factors for PPD. However, few studies have focused on cognitive vulnerability factors. The first...

OBJECTIVE To assess neurological sequelae in patients with all grades of carbon monoxide (CO) poisoning after treatment with hyperbaric oxygen (HBO) and normobaric oxygen (NBO). DESIGN Randomised controlled double-blind trial, including an extended series of neuropsychological tests and sham treatments in a multiplace hyperbaric chamber for patients treated with NBO. SETTING The multiplace ...

We examined the effect of hyperbaric oxygen (HBO) and normobaric oxygen (NBO) on neurologic damage and brain oxygenation before and after focal cerebral ischemia in rats. A middle cerebral artery occlusion (MCAO)/reperfusion rat model was used. The rats were sacrificed 22 h after reperfusion, and the infarct volume was evaluated. In study A, HBO (2.0 ATA), NBO (100% oxygen) and normobaric air (...

In order to protect the brain before an irreversible injury occurs, penumbral oxygenation is the primary goal of current acute ischemic stroke treatment. However, hyperoxia treatment remains controversial due to the risk of free radical generation and vasoconstriction. Melatonin is a highly potent free radical scavenger that protects against ischemic stroke. Considering its anti-oxidant activit...