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Synthesis, experimental and DFT investigations on semiorganic NLO active L-threonine lithium chloride single crystal
- Source :
- Materials Today: Proceedings. 50:2737-2740
- Publication Year :
- 2022
- Publisher :
- Elsevier BV, 2022.
-
Abstract
- Semiorganic single crystals of L-Threonine Lithium Chloride were wealthy developed by slow evaporation method at ambient circumstances. The structure was illuminated by single crystal XRD technique and the structure be owned by orthorhombic system. Density functional theory computations using B3LYP/6-311++ G(d,p) base set gives optimized structural parameters of title compound. The Theoretically identified hyperconjugative molecular interactions are accountable for the stabilization of compound are obtain by NBO analysis. Besides, Mulliken atomic charges and molecular electrostatic potential were also executed.
- Subjects :
- 010302 applied physics
chemistry.chemical_classification
Materials science
Base (chemistry)
02 engineering and technology
021001 nanoscience & nanotechnology
01 natural sciences
Evaporation (deposition)
chemistry.chemical_compound
Crystallography
chemistry
0103 physical sciences
Lithium chloride
Density functional theory
Orthorhombic crystal system
0210 nano-technology
Single crystal
L-threonine
Natural bond orbital
Subjects
Details
- ISSN :
- 22147853
- Volume :
- 50
- Database :
- OpenAIRE
- Journal :
- Materials Today: Proceedings
- Accession number :
- edsair.doi...........b0d9aafb7c24794ae915efb463d206a4