Solid-state Mo nuclear magnetic resonance (NMR) properties of molybdenum hexacarbonyl have been computed using density functional theory (DFT) based methods. Both quadrupolar coupling and chemical shift parameters were evaluated and compared with parameters of high precision determined using single-crystal Mo NMR experiments. Within a molecular approach, the effects of major computational param...

Solid-state (95)Mo nuclear magnetic resonance (NMR) properties of molybdenum hexacarbonyl have been computed using density functional theory (DFT) based methods. Both quadrupolar coupling and chemical shift parameters were evaluated and compared with parameters of high precision determined using single-crystal (95)Mo NMR experiments. Within a molecular approach, the effects of major computation...

some of the adamantane properties were calculated in this study. chemical shift, free energy ofsolvation, free energy of cavity formation, henry's law constant, and other properties ofadamantane in dry phase, three solvents and three temperatures have been calculated with abinitio method base on density functional theory (dft) at b3lyp/6-31g, b31yp/6-31g*, b3lyp/6-31+g* and b3lyp/6-31++g** leve...

The influence of changes in the contracted Gaussian basis set used for ab initio calculations of nuclear magnetic resonance (NMR) phosphorous chemical shift anisotropy (CSA) tensors was investigated. The isotropic chemical shift and chemical shift anisotropy were found to converge with increasing complexity of the basis set at the Hartree-Fock (HF) level. The addition of d polarization function...

Nuclear magnetic shielding is a second-order molecular electronic property which provides a severe test of the accuracy of molecular quantum mechanical calculations. While electric dipole polarizability and hyperpolarizabilities provide tests of the wavefunction at the outer regions, nuclear shielding is very sensitive, especially to contributions from high angular momentum functions, in the re...

in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...

Introduction: The anomalous abundances observed, notably for Mg, Si, Ca, Ti, Cr, Sr, Ba, Nd, and Sm in the so-called FUN inclusions (see [1] for a review), epitomize the occurrence of isotopic anomalies in early nebular condensates. Some isotopic anomalies cannot, however, be accounted for by nucleosynthetic processes [1,2] and we therefore explore the possibility that they may instead be due t...

D. Direct Nuclear Spin-Spin Interactions in Free Molecules. Internuclear Spacings and Shapes of Molecular Vibrational Potential IS. Direct Nuclear Spin-Spin Interactions in Rigid Solids. Atomic Spacings and Bond Angles F. Nuclear Paramagnetic Resonance Line Widths in Liquids and Gases Collision Narrowing G. The Effect of Nuclear Motion on Nuclear Resonance Spectra in Crystals. Hindered Rotatio...

influence of aluminum, gallium, indium- doping on the boron-nitride nanotubes (bnnts) investigated with density functional theory (dft) and hartreefock (hf) methods. for this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (giao) approch. in the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

Dimethyl (z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butenedioate has been synthesized using one-pot three component reaction between N-isocyaniminotriphenylphosphorane (Ph3PNNC), 3-methylcyclopentene-1,2-dione and dimethyl acetylenedicarboxylate. Also, optimized geometry and nuclear magnetic resonance ( NMR ) of the title compound are evaluated using HF and B3LYP methods and 6-311+G(d) basis s...