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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | AlFaify, S. Muhammad, Shabbir Abbas, Haider Shkir, Mohd |
| Description | Author Affiliation: Shkir M ( Department of Physics, Faculty of Science, King Khalid University, P.O. Box. 9004 Abha 61413, Saudi Arabia. Electronic address: shkirphysics@kku.edu.sa.); AlFaify S ( Department of Physics, Faculty of Science, King Khalid University, P.O. Box. 9004 Abha 61413, Saudi Arabia.); Abbas H ( Department of Physics, Manav Rachna College of Engineering, Faridabad, Haryana 121001, India.); Muhammad S ( Department of Physics, Faculty of Science, King Khalid University, P.O. Box. 9004 Abha 61413, Saudi Arabia.) |
| Abstract | In current work, the authors have been applied the density functional theory (DFT) using B3LYP and CAM-B3LYP exchange-correlation functional with 6-31G(∗) basis set on l-arginine p-nitrobenzoate monohydrate (LANB) molecule for the first time to optimize its geometry and study the spectroscopic, electronic structure, nonlinear optical properties. Vibrational modes were found in good agreement with experimental reports. The calculated UV spectra by B3LYP/6-31G(∗) and CAM-B3LYP/6-31G(∗) level of theory shows an electronic transition at â ¼268 nm (4.63 eV) and 264 nm (4.70 eV) respectively. To explain the charge interaction taking place within the molecule highest occupied molecular orbital and lowest unoccupied molecular orbital were analyzed and their calculated energy gap was found to be 4.3eV with an oscillatory strength 0.3796 at B3LYP/6-31G(∗) level of theory. The dipole moment (µtot), average and anisotropy of polarizability ( tot, Δ ) and static and total first hyperpolarizability (ß0, ßtot) values were calculated. The value of µtot and ßtot are found to be 4.124D and 1.630 × 10(-30) esu and 4.127D and 1.133 × 10(-30) esu using B3LYP/6-31G(∗) and CAM-B3LYP/6-31G(∗) functional respectively. The value of ßtot is >4 and >3 times higher than prototype urea molecule calculated at both level of theory, respectively. The molecular electrostatic potential (MEP), frontier molecular orbital's (FMOs), global reactivity descriptors and thermodynamic properties are also calculated and discussed. The properties of LANB calculated at B3LYP are in good correlation with experimental than the CAM-B3LYP level of theory. The obtained results show that LANB molecule can be treated as a good candidate for nonlinear optical devices. |
| ISSN | 13861425 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Volume Number | 147 |
| e-ISSN | 18733557 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-08-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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