The Dynamics of Molecules Containing Multiple Bonds
ثبت نشده
چکیده
Using the acetylene, ethylene and ethane series, the applicability of the Modified Extended Hiickel Method in the determination of the atomization energies as well as stable configurations of molecules has been demonstrated. It is believed, moreover, that within the procedual framework of our proposed technique the proportionality constants Fa (HH) =2.00, Fa (CH) =1.75, F0(CC) = 2.10 and FW(CC)=1.45 should prove adequate in the semi-empirical study of the atomization energies, stable configurations (and potential barriers) of all the hydrocarbons, be they aliphatic or aromatic.
منابع مشابه
Molecular Dynamics Simulations on Polymeric Nanocomposite Membranes Designed to Deliver Pipobromane Anticancer Drug
Three chitosan (CS), polyethylene glycol (PEG) and polylactic acid (PLA) nanocomposite systems containing SiO2 nanoparticles and water molecules were designed by molecular dynamics (MD) simulations to deliver pipobromane (PIP) anticancer drug in order to discover the most appropriate drug delivery system (DDS) in aqueous medium which was analogous to the human body. The density for the CS matri...
متن کاملQuantum Mechanic Studies of Natural Bond Orbital & Stabilities of [CuCH2SiMe3]4Complexes With Different Halogens
The asymmetric unit of the title compound, Contains two independent molecules. The Cu atoms are four coordinated in distorted tetrahedral configuration by two atoms from 5,5`-dimethyl-2,2`- bipyridine and two terminal atoms. In the Cuystal structure, inter molecular hydrogen bonds link the molecules. The are contacts between the methyl groups and the pyridine and five member rings containing ...
متن کاملThe electron density analysis of Cr(CO)3L complexes (L=benzene and graphyne)
h6-benzne, h6-garphyne) was studied with MPW1PW91 quantum chemical computations. Quantumtheory of atoms in molecules (QTAIM) was applied to elucidate these complexes Cr-CO bonds. Theellipticity (e) and h values of the Cr-CO bonds were calculated. The amount of pp-dp back-donation ofCr-CO bonds were illustrated by calculation of the magnitude of the quadrupole polarization of c...
متن کاملModeling of the hydration shell of Adenine
The molecular geometry of complex of adenine with 8 water molecules was calculated with Hartree-Fock (HF). The standard 6-31G(d) basis set has been employed. The existence of C-H…O Hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. We optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...
متن کاملMolecular Docking Based on Virtual Screening, Molecular Dynamics and Atoms in Molecules Studies to Identify the Potential Human Epidermal Receptor 2 Intracellular Domain Inhibitors
Human epidermal growth factor receptor 2 (HER2) is a member of the epidermal growth factor receptor family having tyrosine kinase activity. Overexpression of HER2 usually causes malignant transformation of cells and is responsible for the breast cancer. In this work, the virtual screening, molecular docking, quantum mechanics and molecular dynamics methods were employed to study protein–ligand ...
متن کامل