Theoretical studies on 3-bromo-2-methoxybenzonitrile using density functional theory
| Autor: | L. Guru Prasad, Arockiasamy Ajay Praveenkumar, R. Ganapathi Raman, N. Y. Sugirtha Suni, C. Brintha Malar |
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| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Materials science Enthalpy Hyperpolarizability 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Dipole symbols.namesake Fourier transform Molecular geometry Polarizability 0103 physical sciences Physics::Atomic and Molecular Clusters symbols Density functional theory Physics::Chemical Physics 0210 nano-technology Basis set |
| Zdroj: | Materials Today: Proceedings. 45:2622-2628 |
| ISSN: | 2214-7853 |
| DOI: | 10.1016/j.matpr.2020.11.502 |
| Popis: | Optimized molecular geometry, occupied maximum molecular orbital energy, mulliken atomic charges, unoccupied lowest molecular orbital energy, molecular electrostatic potential, dipole moment, first-order hyperpolarizability and polarizability of 3-bromo-2-methoxy benzonitrile is projected using 6–311++G(d, p) basis set of density functional theory (DFT) calculations. The spectrum of Fourier Transform Infrared (FTIR) as well as FT-Raman were explored and validated with the observed results. Hyperpolarizability of first order determined with the quantum chemical calculations illustrate the preferred compound as effective agent in the nonlinear optics for future applications. DFT was researching thermodynamic properties like enthalpy, entropy and Gibb’s free energy. |
| Databáze: | OpenAIRE |
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