Theoretical Study of Vibration Frequencies of Fullerene Molecule (C60) by Using Density Function Theory (DFT)

Fullerene molecule C60 was studied optimize structure, harmonic vibration frequencies, infrared active vibration modes and some physical values in the gaseous state theoretically by using Density function Theory (DFT), from view animations of the mode displacement patterns, the infrared active vibration modes can be classified theoretically to; Twisting vibration for (=C-C=C-) group at 510.0 cm-1, Wagging vibration for (=C-C=C-) group at 579.8 cm-1, Stretching vibration for (C-C) bond in 1165.6 cm-1 and Stretching vibration for (C=C) bond at 1464.7 cm-1. These results were compared with other calculation data and experimental measurements. Two from these modes are in good agreement with experimental measurement while the two are nearly approach

Synthesis and Antioxidant Activities of Novel 5-Chlorocurcumin, Complemented by Semiempirical Calculations

The novel curcumin derivative (1E,4Z,6E)-5-chloro-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one (5-chlorocurcumin) was prepared from natural curcumin. The newly synthesised compound was characterised by spectral studies (IR, 1H NMR, and 13C NMR). The free radical scavenging activity of 5-chlorocurcumin has been determined by measuring interaction with the stable free radical DPPH, and 5-chlorocurcumin has shown encouraging antioxidant activities. Theory calculations of the synthesised 5-chlorocurcumin were performed using molecular structures with optimised geometries. Molecular orbital calculations provided a detailed description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms

Correlation of Total Cholesterol and Glucose in Serum of Iraqi Patients with Atherosclerosis and Diabetes Mellitus Type 2

Cholesterol is a fatty substance (lipid) classified as a waxy steroid of fat. It is absorbed by the intestine into blood stream and is packaged inside a protein coat a chylomicron. Blood glucose is a simple monosaccharide absorbed directly into the blood stream during digestion. The level of blood glucose normally represents a balance between the inflow of glucose into blood and it is uptake by the tissue. Atherosclerosis is a general term for a number of different medical conditions that affect the heart, this is occurs when the blood supply to a part of heart is interrupted, must commonly due to plaque, is build up in the coronary arteries consist of lipid cholesterol and calcium. It causes a damage of potential disease of heart muscle due to thickening and hardening of arteries. Diabetes mellitus is a disorder in which the level of blood glucose is persistently elevated above the normal range due to decrease secretion of insulin. The main objective of this study is to determine the concentrations of total cholesterol and glucose into blood serum of Iraq patients with atherosclerosis and diabetes mellitus type 2. This study included 60 specimens of patients with atherosclerosis and 60 patients with type 2 diabetes mellitus; their age range was 45-65 years. These patients were then matched by age and sex to 30 healthy individuals. Results revealed that there was highly significantly increased in the mean value of total cholesterol and glucose concentrations in patients of atherosclerosis (p<0.001) and diabetes mellitus (p<0.001) as compared with healthy individuals

Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene

We applied density functional theory (DFT) to study three polycyclic aromatic compounds (PAHs), corannulene, coronene, and circulene, for the preparation of twelve new buckyballs with molecular dimensions of less than a nanometer. The results showed that the corannulene molecule is bowl-shaped, the coronene molecule is planar, and the circulene molecule has a unique saddle-shaped structure. Cyclic polymerization of the three molecules can be used to prepare new buckyballs, and this process produces hydrogen molecules. The most symmetric buckyball is also the most stable based on the values of the HOMO energy levels and has the most efficient gap energy, making it potentially useful for solar cell applications