THEORETICAL STUDY FOR COMPARISON OF pKa OF A NUMBER OF SCHIFF BASES BY EMPLOYING PARAMETERS DERIVED FROM DFT AND MP2 METHOD
- Title
- THEORETICAL STUDY FOR COMPARISON OF pKa OF A NUMBER OF SCHIFF BASES BY EMPLOYING PARAMETERS DERIVED FROM DFT AND MP2 METHOD
- Abstract
-
The ionization constants of seven compounds derived from Schiff bases have been studied
theoretically. In this study, the factors affecting the ionization constant pKa of Schiff bases were found,
which are van der Waals forces, energy levels, hardness, chemical potential and spherical electrophile
index by conducting a theoretical study of these compounds using two methods of quantum mechanics
for the purpose comparison, which is the Ab-initio basic calculation methods. Two methods were chosen,
which are the density function theory (DFT) method and the MP2 Mueller-Pleist perturbation theory
method using Chem program. Office 2008 the extent to which these two methods correspond to the
known chemical bases was determined by discussing the theoretical variables that were calculated using
the two methods referred to above and finding the relationship between the calculated physical variables
with each other and determining their nature.
After conducting the multiple statistical analysis process, it was found that the best variables that affect
the ionization constant in the DFT method are (Bond C1-C7, Bend, VDW) and the rest of the variables
were theoretically excluded because the coefficients of those variables are very few or equal to zero and
accordingly these variables were adopted to obtain A relationship with better results, as it is noted that
the values of the correlation coefficient in this DFT method are (0.994). As for the MP2 method, the best
variables that affect the ionization constant are (Ƞ, KE, Tors) and the rest of the variables were
theoretically excluded because the coefficients of these variables are very few or equal Therefore, these
variables were adopted to obtain a relationship with better results, as it is noted that the values of the
correlation coefficient in this MP2 method are (0.989).
By comparing the theoretical values with the practical values, it was found that the results of the DFT
method were closer to the process than the results of the MP2 method. - Scientific Type
- غير معروف
- Journal volume
- Volume 8, Issue 1
- Collaboration type
- مشترك
- Publish Date
- April 15, 2024
- Participated Universities (Publication)
-
Alnoor University
-
Mosul University
- General Directorate of Education in Nineveh
- Scopus status
- In Scopus
- Scopus index year
- 2 024
- Scopus quarter
- 5
- Scopus citation score
- 0
- Clarivate status
- Not In Clarivate
- Pub. Med. status
- Not In PubMed
- Author (Publication)
-
شاكر محمود سعيد مصطفى
- Journal (Publication)
-
New Materials, Compounds and Applications
- Publisher (Publication)
- Jomard Publishing
- ISSN
- 2521-7194
- Country (Publication)
-
Azerbaijan
- Country type
- عالمية
- College (Publication)
-
College of Pharmacy
- Departement (Publication)
-
Department of Pharmacy
- Media
-
Academic paper
