Effect of aqueous medium on molecular structure, vibrations, electronic transitions and natural bond orbitals of carbamazepine: A DFT study
Autor: | A. K. Soni, Prabhjot Kaur, Vijay Singh, Ritika Sachdeva, G. S. S. Saini |
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Rok vydání: | 2017 |
Předmět: |
Materials science
Aqueous medium Solvation 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences eye diseases 0104 chemical sciences Electronic Optical and Magnetic Materials Vibration Atomic orbital Control and Systems Engineering Atomic electron transition Chemical physics Materials Chemistry Ceramics and Composites Molecule Density functional theory Physics::Chemical Physics Electrical and Electronic Engineering 0210 nano-technology Vibrational spectra |
Zdroj: | Integrated Ferroelectrics. 185:109-126 |
ISSN: | 1607-8489 1058-4587 |
Popis: | Effect of aqueous medium on the optimised parameters, vibrations, electronic transitions and bond orbitals of carbamazepine molecule has been reported using Density Functional Theory calculations. ... |
Databáze: | OpenAIRE |
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