A comparison of the experimental and theoretical charge density distributions in two polymorphic modifications of piroxicam.

Modeling Magnetic Field in Heavy ion Collisions Using Two Different Nuclear Charge Density Distributions

By studying the properties of matter during heavy-ion collisions, a better understanding of the Quark-Gluon plasma is possible. One of the main areas of this study is the calculation of the magnetic field, particularly how the values of conductivity affects this field and how the field strength changes with proper time. In matching the theoretical calculations with results obtained in lab, two diffe...

An analysis of the experimental and theoretical charge density distributions of the piroxicam-saccharin co-crystal and its constituents

Topological Analysis of Theoretical Charge Density of Alkali Metal Cations (LC, Na+, le)ICrown Ether (18e6) Complexes

The DO1(18c6)fi (MwLi. Na. K and I 8c6=18-crown-6) complexes have been chosen as the model systems toinvestigate the nature of chemical bonds between alkali metal cations and large mffitidentaie orgmnic ligands.The B3LYP/6-3I+G(d,p) level of calculation has been used for obtaining equilibrium geernetnes and p(r)functions (electron density distributions). By the aid of fundamental physical theor...

A theoretical study of benzaldehyde derivatives as tyrosinase inhibitors using Ab initio calculated NQCC parameters

Tyrosinase is a multifunctional copper-containing enzyme. It can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors.  To find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nucl...

Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...