STATISTICAL STUDY OF STABILITY CONSTANTS FOR SOME AZO IMINE PHENOLIC DYES THEORETICALLY BY USING PARAMETERIZED METHOD (PM3)
Journal Title: WORLD JOURNAL PHARMACY AND PHARMACEUTICAL SCIENCE - Year 2019, Vol 8, Issue 4
Abstract
In this study, the study included the calculation of nine Azo imine phenolic dyes, which included nine Schiff bases. The parameters of the stability of the compounds under study were calculated at absolute temperatures (283K, 293K, 303K, 313K and 323K) using molecular modeling programs. Methods that included semi-empirical calculations were Parameterized Method (PM3). The polarizable conductor calculation model (CPCM) was used to calculate the physical variables in the solution phase instead of the gas phase using ethanol as a solvent. The stability constants were calculated using multiple Linear regression (MLR) analysis and using various descriptive variables selected to test their representatively of the observed variation in stability constants (K) values. These variables include a charge of C1, charge of C5, charge(C1-C7), Bond OH1, dipole moment and hardness. These values were correlated with K values. In this relationship, the values of K were calculated theoretically. The results obtained showed that the Parameterized Method (PM3) were preferable to the EDP method, although the method were able to complete this type of calculation And with a good efficiency in describing the effect of substituents on K values at all temperatures, these results were clearly indicated by the high correlation coefficients (R2) obtained from the regression analysis and the correlation between the practical values of K and those calculated theoretically.
Authors and Affiliations
Assist. Prof. Dr. Mohammad Mahmoud Hussein Al-Niemi
Keywords
Related Articles
- EP ID EP667351
- DOI -
- Views 148
- Downloads 0
PREVALENCE OF HEPATITIS B SURFACE ANTIGEN AMONG PREMARITAL PEOPLE IN SULAIMANI / IRAQ
Background: The magnitude of chronic infection with hepatitis B virus (HBV) varies substantially between the countries. A better understanding of incidence and/ or prevalence of HBV infection and associated risk factors...
A STUDY OF THE EFFECTS OF PARVOVIRUS B19 INFECTION ON BETA THALASSEMIC PATIENTS AND RELATED CYTOKINES RESPONSES
Parvovirus B19 is a single-strand DNA, non-enveloped icosahedral virus. Its genome length is 5596 nacl from Parvoviridae family. Beta thalassemia is heredity disease from parent to offspring, it causes abnormalities in h...
A REVIEW - SUSTAINED RELEASE DRUG DELIVERY TECHNOLOGY
All drug delivery systems, oral drug delivery remain the most preferred option for administration for various drugs. Sustained Release is also providing promising way to decrease the side effect of drug by preventing the...
SPECTROPHOTOMETRIC ANALYSIS OF DISSOLVED PHOSPHATES IN WATER: CASE STUDY OF RIVERS IN SAGAMU TOWNSHIP
A reproducible and accurate colorimetric method of analysis for the determination of organic phosphates in water was reported. The dissolved organic phosphate (D.O.P.) concentration in the river water was obtained as the...
SYNTHESIS, STRUCTURAL CHARACTERIZATION AND ANTIBACTERIAL EVALUATION OF SOME NEW 2-PYRAZOLINE DERIVATIVES
The title compounds were synthesized by condensation of ethyl acetoacetate, urea and substituted benzaldehydes resulting pyrimidinones and in treating with hydrazine hydrate gave pyrimidinone hyrazides which by condensat...