the dopamine has been studied theoretically at the b3lyp/6-31g* level were performed in gasphase. we calculated physical parameters like atomic charges, energy (=>), asymmetry parameter(?), chemical shift @iso, dipole moment and isotropic nmr determinant and in this work we usedgaussian 03 at nmr and calculation by using b3lyp methods with 6-31g* basis set.

Partial atomic charges describe the distribution of electron density in a molecule, and therefore they provide clues regarding the chemical behaviour of molecules. Atomic charges are frequently used in molecular modelling applications such as molecular dynamics, docking, conformational searches, binding site prediction, etc. Recently, partial atomic charges have also become popular chemoinforma...

A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311þG(2d,p) wavefuntions. The MP2/631G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calcul...

Accurate electron densities and X-ray form factors of Li, Be, F and their ions have been calculated. Electron correlation, crystal fields and ionic charge transfer change the form factors by up to a few percent, mainly in the range of sin 0 /k < | Ä " 1 . Although electron correlation and crystal fields are small perturbations, their effects on the density and form factor are not additive. Dens...

Theorems and corollaries are proved and relationships are derived for the atomic and bond moments of energy in molecules and solids or, in terms of graph theory, for the self-retuming walks SRWs that begin in graph vertexes and edges, respectively. Topological atomic charges, valencies, and bond orders are introduced by means of the limit distributions of the SRWs. A hierarchical system of topo...

A nonempirical minimal atomic multipole expansion (MAME) defines atomic charges or higher multipoles that reproduce electrostatic potential outside molecules. MAME eliminates problems associated with redundancy and with statistical sampling, and produces atomic multipoles in line with chemical intuition.

The Dopamine has been studied theoretically at the B3LYP/6-31G* level were performed in gasphase. We calculated physical parameters like atomic charges, energy (=>), asymmetry parameter(?), chemical shift @iso, dipole moment and isotropic NMR determinant and in this work we usedGaussian 03 at NMR and calculation by using B3LYP methods with 6-31G* basis set.

24 European Crystallographic Meeting, ECM24, Marrakech, 2007 Page s163 Acta Cryst. (2007). A63, s163 MS14 P05 Atomic Surface Modeling and AIM Charges Nouzha Bouhmaida, Nour Eddine Ghermani, Paul Louis George, Patrick Laug and Pascal J. Frey. Laboratoire des Sciences des Matériaux, LSM, Université Cadi Ayyad, Faculté des Sciences Semlalia, Boulevard Prince Moulay Abdallah, BP 2390, 40000 Marrake...

A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for treating charges as variables is based on the concept of electronegativity equalization according to which: (a) the electronegativity of an atomic site is dependent on the atom’s type and charge and is perturbed by the ...