الفهرس 
IntroductionOnly 14 pages are availabe for public view
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Abstract
Molecular modeling:
Computational chemistry/molecular modeling are the science of representing molecular structures numerically and their behavior with the equations of quantum and classical physics. Computational chemistry programs permit scientists to generate and present molecular data including geometries (bond lengths, bond angles, and torsion angles), energies (heat of formation, and electron affinity), spectroscopic properties (vibrational modes, chemical shifts) and bulk properties (volumes, surface areas, diffusion, viscosity, etc). However, the chemist’s institution and training is necessary to interpret the results appropriately. Comparison to experimental data is also important to guide both laboratory and computational work.
The molecular modeling calculations are generally increasing nowadays for the expectation of the mechanism of the reactions and the identification of the products (177). This saves time and money. The multidentate ligands including nitrogen, sulphur and oxygen atoms are helpful for assembly new molecules, because they can coordinate with many transition metal ions. Thus, the synthesis and structures of new complexes are important for understanding the biological phenomena and exploiting artificial models (178). Also, a theoretical support for the experimental finding regarding the donor atoms could be obtained on comparing the models of the complexes with that the free ligands.
Molecular modeling is a collective term that refers to theoretical methods and computational techniques to model the behavior of molecules (179-181). The techniques are used in the field of computational chemistry, computational biology and materials science. The simplest calculations can be performed by hand, but certainly computers are required to describe atoms (nucleus and electron collectively) as point charge with an associated mass. The interactions between the neighboring atoms are described by spring-like modeling calculations of triethanolamine complexes are collected in Figures (50-54) and Tables (24-40), concerning the bond lengths, bond angles, charge and dihedral angles. These calculations are based on neglecting the possibility of hydrogen bonding using chem. Office version 10, program.