Semi-Empirical Computational Study of the Ligand and its Metal Complexes Derived from 4- Aminoantipyrine and 2, 4-Dihydroxy Benzoic Acid
Semi-Empirical Computational Study of the Ligand and its Metal Complexes Derived from 4- Aminoantipyrine and 2, 4-Dihydroxy Benzoic Acid
Author(s): Satya Narayan ChauliaSubject(s): Social Sciences, Education, Essay|Book Review |Scientific Life, Vocational Education, Adult Education, Higher Education , Scientific Life, Inclusive Education / Inclusion
Published by: Национално издателство за образование и наука „Аз-буки“
Keywords: MEP; natural atomic charge; correlation coefficient; AM1; PM3
Summary/Abstract: Theoretical molecular structures of the ligand and its Co(II), Ni(II), Cu(II) and Zn(II) complexes have been studied using the semi-empirical quantum chemical methods. The experimental IR, electronic and NMR data of the investigated compounds are compared with the computational data. The ESP map and the natural atomic charge of the ligand was calculated to ascertain the reactive sites of the ligand. The experimental data agree well with the computational data.
Journal: Химия. Природните науки в образованието
- Issue Year: 28/2019
- Issue No: 1
- Page Range: 94-108
- Page Count: 15
- Language: English
- Content File-PDF