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Syntheses, crystal structures, spectroscopic characterizations, DFT calculations, hirshfeld surface analyses and monte carlo simulations of novel long-chain alkyl-substituted 1,4-benzothiazine derivatives
- Source :
- Journal of Molecular Structure, Journal of Molecular Structure, Elsevier, 2020, 1221, pp.128886. ⟨10.1016/j.molstruc.2020.128886⟩
- Publication Year :
- 2020
- Publisher :
- Elsevier BV, 2020.
-
Abstract
- International audience; In this work, three novel long-chain alkyl substituted 1,4-benzothiazine derivatives have been synthesized by alkylation reactions under phase transfer catalysis conditions. The obtained compounds (4, 5 and 6) obtained were characterized using 1H- and 13C- NMR spectroscopy and X-ray. Their molecular and crystal structures have been determined by single-crystal X-ray diffraction techniques. The experimental data, were compared with the predicted ones spectral data were also obtained using density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. In addition, the closest contacts between the active atoms of the compounds were identified through Hirshfeld surface analyses. According to Monte Carlo simulations, the new compounds can act as good corrosion inhibitors for iron and as moderate ones for copper and aluminum metals.
- Subjects :
- 4-dihydro-2H-1
Monte Carlo method
chemistry.chemical_element
Crystal structure
Benzothiazine
Alkylation
010402 general chemistry
DFT
01 natural sciences
Analytical Chemistry
X-ray
Inorganic Chemistry
chemistry.chemical_compound
Computational chemistry
Hirshfeld surface analysis
[CHIM.COOR]Chemical Sciences/Coordination chemistry
Spectroscopy
Alkyl
4-benzothiazin-3-one
chemistry.chemical_classification
010405 organic chemistry
Organic Chemistry
Nuclear magnetic resonance spectroscopy
Copper
0104 chemical sciences
chemistry
Corrosion inhibitor
NMR characterization
Density functional theory
Subjects
Details
- ISSN :
- 00222860
- Volume :
- 1221
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Structure
- Accession number :
- edsair.doi.dedup.....7c985fee6a2e3de1e72e9e14d131073a