NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations
We report a theoretical study on molecular structure, vibrational spectra, nonlinear optical (NLO), and natural bond orbital (NBO) analysis of sarcosine-maleic acid (C7H11NO6) in the ground state calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6–31++G(d,p) ba...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/712130 |
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| author | N. Günay H. Pir D. Avcı Y. Atalay |
| author_facet | N. Günay H. Pir D. Avcı Y. Atalay |
| author_sort | N. Günay |
| collection | DOAJ |
| description | We report a theoretical study on molecular structure, vibrational spectra, nonlinear optical (NLO), and natural bond orbital (NBO) analysis of sarcosine-maleic acid (C7H11NO6) in the ground state calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6–31++G(d,p) basis set. We repeat NBO calculations with 6–31G(d,p) basis set so as to see the diffuse function impact on NBO analysis. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using NBO analysis. NBO analysis shows that there is a O–H⋯O and N–H⋯O hydrogen bond in the title compound, which is consistent with the conclusion obtained by the analysis of molecular structure. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Also, these results are supported by the NLO parameters. Finally, the calculated results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with experimental ones. |
| format | Article |
| id | doaj-art-4429bd3fbb7c48febc726ac7ba57a4eb |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-4429bd3fbb7c48febc726ac7ba57a4eb2025-08-20T03:36:07ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/712130712130NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP CalculationsN. Günay0H. Pir1D. Avcı2Y. Atalay3Sakarya Üniversitesi, Fen Edebiyat Fakültesi Fizik Bölümü, 54140 Adapazarı, TurkeySakarya Üniversitesi, Fen Edebiyat Fakültesi Fizik Bölümü, 54140 Adapazarı, TurkeySakarya Üniversitesi, Fen Edebiyat Fakültesi Fizik Bölümü, 54140 Adapazarı, TurkeySakarya Üniversitesi, Fen Edebiyat Fakültesi Fizik Bölümü, 54140 Adapazarı, TurkeyWe report a theoretical study on molecular structure, vibrational spectra, nonlinear optical (NLO), and natural bond orbital (NBO) analysis of sarcosine-maleic acid (C7H11NO6) in the ground state calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6–31++G(d,p) basis set. We repeat NBO calculations with 6–31G(d,p) basis set so as to see the diffuse function impact on NBO analysis. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using NBO analysis. NBO analysis shows that there is a O–H⋯O and N–H⋯O hydrogen bond in the title compound, which is consistent with the conclusion obtained by the analysis of molecular structure. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Also, these results are supported by the NLO parameters. Finally, the calculated results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with experimental ones.http://dx.doi.org/10.1155/2013/712130 |
| spellingShingle | N. Günay H. Pir D. Avcı Y. Atalay NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations Journal of Chemistry |
| title | NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations |
| title_full | NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations |
| title_fullStr | NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations |
| title_full_unstemmed | NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations |
| title_short | NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations |
| title_sort | nlo and nbo analysis of sarcosine maleic acid by using hf and b3lyp calculations |
| url | http://dx.doi.org/10.1155/2013/712130 |
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