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FORMATION, CHARACTERISATION AND COMPUTATIONAL STUDY OF SOME 1,3-THIAZINES COMPOUNDS.
- Source :
- Oxidation Communications; 2024, Vol. 47 Issue 1, p67-75, 9p
- Publication Year :
- 2024
-
Abstract
- 1,3-thiazines were synthesised using Schiff base and 3-mercaptopropanoic acid and characterised. Using the Gaussian 09W program, the current investigation utilised the Hartree-Fock approximation (HF) to compute diverse molecular characteristics, comprising optimisation, hardness, EHOMO, ELUMO, and energy gap, for a collection of synthesised molecules. [ABSTRACT FROM AUTHOR]
- Subjects :
- HARTREE-Fock approximation
SCHIFF bases
BAND gaps
COMPUTATIONAL chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 02094541
- Volume :
- 47
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- Oxidation Communications
- Publication Type :
- Academic Journal
- Accession number :
- 178499899