Semiempirical Quantum Chemical and Ab Intio Study of Co(Ii), Ni(Ii),Cu(Ii) and Zn(Ii) Complexes with the Azo Dye Derived from 4-Amino Antipyrine and 2,4-Dihydroxy Acetopheone
Semiempirical Quantum Chemical and Ab Intio Study of Co(Ii), Ni(Ii),Cu(Ii) and Zn(Ii) Complexes with the Azo Dye Derived from 4-Amino Antipyrine and 2,4-Dihydroxy Acetopheone
Author(s): Satya Narayan ChauliaSubject(s): Social Sciences, Education, School education, Vocational Education, Adult Education, Higher Education , State/Government and Education, Inclusive Education / Inclusion, Sociology of Education, Distance learning / e-learning
Published by: Национално издателство за образование и наука „Аз-буки“
Keywords: Semiempirical study; Chem 3D Ultra; Natural atomic charge; Molecular polarisability
Summary/Abstract: Semi-empirical quantum chemical calculation was made to study the nucleophilicity of the ligand and to study the mode of bonding between the ligand and the metal ions. The natural atomic charge at different atomic sites of the ligand has been calculated along with the electrostatic potential map to predict the reactive sites for electrophilic and nucleophilic attack. The theoretical spectral data such as IR, NMR and electronic have been calculated and compared with the experimentally generated data.
Journal: Обучение по природни науки и върхови технологии
- Issue Year: 30/2021
- Issue No: 6
- Page Range: 586-605
- Page Count: 20
- Language: English
- Content File-PDF