Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods
Abstract The structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule were carried out by density functional theory at the B3LYP, WB97XD level and at the Restricted Hartree–Fock level by employing 6–311G(d,p) basis set. The obtained values of bond lengths, bond an...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Springer
2021-08-01
|
| Series: | SN Applied Sciences |
| Subjects: | |
| Online Access: | https://doi.org/10.1007/s42452-021-04749-4 |
| _version_ | 1818608874813390848 |
|---|---|
| author | M. T. Ottou Abe C. L. Nzia L. Sidjui Sidjui R. A. Yossa Kamsi C. D. D. Mveme Y. Tadjouteu Assatse J. M. B. Ndjaka G. W. Ejuh |
| author_facet | M. T. Ottou Abe C. L. Nzia L. Sidjui Sidjui R. A. Yossa Kamsi C. D. D. Mveme Y. Tadjouteu Assatse J. M. B. Ndjaka G. W. Ejuh |
| author_sort | M. T. Ottou Abe |
| collection | DOAJ |
| description | Abstract The structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule were carried out by density functional theory at the B3LYP, WB97XD level and at the Restricted Hartree–Fock level by employing 6–311G(d,p) basis set. The obtained values of bond lengths, bond angles, 1H NMR and 13C NMR are in good agreement with experimental values. The dipole moment and first static hyperpolarizability show that andirobin can be applied in nonlinear optical devices. HOMO–LUMO energy gap values were found to be greater than 4 eV and lead us to the conclusion that this molecule can be used as insulator in many electronic devices. The thermal energy (E), molar heat capacity at constant volume $$(C_{v}$$ ( C v ) and entropy (S) were also calculated. |
| first_indexed | 2024-12-16T14:49:35Z |
| format | Article |
| id | doaj.art-37ac4f4e0eaf48cb8a40f77a1639e02c |
| institution | Directory Open Access Journal |
| issn | 2523-3963 2523-3971 |
| language | English |
| last_indexed | 2024-12-16T14:49:35Z |
| publishDate | 2021-08-01 |
| publisher | Springer |
| record_format | Article |
| series | SN Applied Sciences |
| spelling | doaj.art-37ac4f4e0eaf48cb8a40f77a1639e02c2022-12-21T22:27:37ZengSpringerSN Applied Sciences2523-39632523-39712021-08-013911710.1007/s42452-021-04749-4Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methodsM. T. Ottou Abe0C. L. Nzia1L. Sidjui Sidjui2R. A. Yossa Kamsi3C. D. D. Mveme4Y. Tadjouteu Assatse5J. M. B. Ndjaka6G. W. Ejuh7Laboratory of Pharmaceutical Technology, Institute of Medical Research and Medicinal Plants StudiesDepartment of Physics, Faculty of Science, University of Yaoundé ILaboratory of Pharmaceutical Technology, Institute of Medical Research and Medicinal Plants StudiesDepartment of Physics, Faculty of Science, University of Yaoundé IMaterials Science Laboratory, Department of Physics, Faculty of Science, University of MarouaDepartment of Physics, Faculty of Science, University of Yaoundé IDepartment of Physics, Faculty of Science, University of Yaoundé IDepartment of General and Scientific Studies, IUT Bandjoun, University of DschangAbstract The structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule were carried out by density functional theory at the B3LYP, WB97XD level and at the Restricted Hartree–Fock level by employing 6–311G(d,p) basis set. The obtained values of bond lengths, bond angles, 1H NMR and 13C NMR are in good agreement with experimental values. The dipole moment and first static hyperpolarizability show that andirobin can be applied in nonlinear optical devices. HOMO–LUMO energy gap values were found to be greater than 4 eV and lead us to the conclusion that this molecule can be used as insulator in many electronic devices. The thermal energy (E), molar heat capacity at constant volume $$(C_{v}$$ ( C v ) and entropy (S) were also calculated.https://doi.org/10.1007/s42452-021-04749-4AndirobinRHFDFTElectronicsNonlinear opticsThermodynamics |
| spellingShingle | M. T. Ottou Abe C. L. Nzia L. Sidjui Sidjui R. A. Yossa Kamsi C. D. D. Mveme Y. Tadjouteu Assatse J. M. B. Ndjaka G. W. Ejuh Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods SN Applied Sciences Andirobin RHF DFT Electronics Nonlinear optics Thermodynamics |
| title | Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods |
| title_full | Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods |
| title_fullStr | Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods |
| title_full_unstemmed | Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods |
| title_short | Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods |
| title_sort | predictive calculation of structural nonlinear optical electronic and thermodynamic properties of andirobin molecule from ab initio and dft methods |
| topic | Andirobin RHF DFT Electronics Nonlinear optics Thermodynamics |
| url | https://doi.org/10.1007/s42452-021-04749-4 |
| work_keys_str_mv | AT mtottouabe predictivecalculationofstructuralnonlinearopticalelectronicandthermodynamicpropertiesofandirobinmoleculefromabinitioanddftmethods AT clnzia predictivecalculationofstructuralnonlinearopticalelectronicandthermodynamicpropertiesofandirobinmoleculefromabinitioanddftmethods AT lsidjuisidjui predictivecalculationofstructuralnonlinearopticalelectronicandthermodynamicpropertiesofandirobinmoleculefromabinitioanddftmethods AT rayossakamsi predictivecalculationofstructuralnonlinearopticalelectronicandthermodynamicpropertiesofandirobinmoleculefromabinitioanddftmethods AT cddmveme predictivecalculationofstructuralnonlinearopticalelectronicandthermodynamicpropertiesofandirobinmoleculefromabinitioanddftmethods AT ytadjouteuassatse predictivecalculationofstructuralnonlinearopticalelectronicandthermodynamicpropertiesofandirobinmoleculefromabinitioanddftmethods AT jmbndjaka predictivecalculationofstructuralnonlinearopticalelectronicandthermodynamicpropertiesofandirobinmoleculefromabinitioanddftmethods AT gwejuh predictivecalculationofstructuralnonlinearopticalelectronicandthermodynamicpropertiesofandirobinmoleculefromabinitioanddftmethods |