C-PCM study of solvent influence on the ground and excited state structures of borazanaphthalene
In this research, the borazanaphthalene molecule is optimized at the ground state (S0), first singlet (S1), and triplet (T1) excited states using the M062X/6-311G(d,p) level of theory. The excited states were determined by the time-dependent DFT (TD-DFT) method. Excited energy values, polarity, and...
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Elsevier
2025-09-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625006149 |
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| author | Reza Ghiasi Mohammad Nikbakht |
| author_facet | Reza Ghiasi Mohammad Nikbakht |
| author_sort | Reza Ghiasi |
| collection | DOAJ |
| description | In this research, the borazanaphthalene molecule is optimized at the ground state (S0), first singlet (S1), and triplet (T1) excited states using the M062X/6-311G(d,p) level of theory. The excited states were determined by the time-dependent DFT (TD-DFT) method. Excited energy values, polarity, and polarizability changes of the molecule were illustrated. Molecular orbital analysis of the molecule was explored at ground states (S0), the lowest energy excited singlet state (S1), and the lowest energy excited triplet state (T1), three electronic states. The vibrational and electronic spectra of the molecule were compared at both the ground state and the excited states. The most intensity vibrational modes of active IR and Raman were illustrated. Computed λmax values of the strongest electronic transition of S0, S1, and T1 states of borazanaphthalene were reported. C-PCM study of the solvent effect was reported at S0, S1, and T1 states. The solvent effect was investigated on the energetic, electronic, and spectroscopic properties. Solvation energy and polarity of this complex were evaluated. Relationships of the solvation energy, polarity, and spectroscopic properties with modified-Buckingham function (Fmodified-Buckingham) were provided. Good correlations were found between computed parameters and this function. |
| format | Article |
| id | doaj-art-272182d598104f209dad042f6c9362d1 |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-272182d598104f209dad042f6c9362d12025-08-24T05:12:09ZengElsevierResults in Chemistry2211-71562025-09-011710263110.1016/j.rechem.2025.102631C-PCM study of solvent influence on the ground and excited state structures of borazanaphthaleneReza Ghiasi0Mohammad Nikbakht1Department of Chemistry, SR.C., Islamic Azad University, Tehran, Iran; Corresponding author.Department of Medical Biotechnology and Nanotechnology, School of Advanced Technologies, Shahrekord University of Medical Sciences, IranIn this research, the borazanaphthalene molecule is optimized at the ground state (S0), first singlet (S1), and triplet (T1) excited states using the M062X/6-311G(d,p) level of theory. The excited states were determined by the time-dependent DFT (TD-DFT) method. Excited energy values, polarity, and polarizability changes of the molecule were illustrated. Molecular orbital analysis of the molecule was explored at ground states (S0), the lowest energy excited singlet state (S1), and the lowest energy excited triplet state (T1), three electronic states. The vibrational and electronic spectra of the molecule were compared at both the ground state and the excited states. The most intensity vibrational modes of active IR and Raman were illustrated. Computed λmax values of the strongest electronic transition of S0, S1, and T1 states of borazanaphthalene were reported. C-PCM study of the solvent effect was reported at S0, S1, and T1 states. The solvent effect was investigated on the energetic, electronic, and spectroscopic properties. Solvation energy and polarity of this complex were evaluated. Relationships of the solvation energy, polarity, and spectroscopic properties with modified-Buckingham function (Fmodified-Buckingham) were provided. Good correlations were found between computed parameters and this function.http://www.sciencedirect.com/science/article/pii/S2211715625006149BorazanaphthaleneSolvent effectExcited stateIR spectrumRaman spectrumElectronic spectrum |
| spellingShingle | Reza Ghiasi Mohammad Nikbakht C-PCM study of solvent influence on the ground and excited state structures of borazanaphthalene Results in Chemistry Borazanaphthalene Solvent effect Excited state IR spectrum Raman spectrum Electronic spectrum |
| title | C-PCM study of solvent influence on the ground and excited state structures of borazanaphthalene |
| title_full | C-PCM study of solvent influence on the ground and excited state structures of borazanaphthalene |
| title_fullStr | C-PCM study of solvent influence on the ground and excited state structures of borazanaphthalene |
| title_full_unstemmed | C-PCM study of solvent influence on the ground and excited state structures of borazanaphthalene |
| title_short | C-PCM study of solvent influence on the ground and excited state structures of borazanaphthalene |
| title_sort | c pcm study of solvent influence on the ground and excited state structures of borazanaphthalene |
| topic | Borazanaphthalene Solvent effect Excited state IR spectrum Raman spectrum Electronic spectrum |
| url | http://www.sciencedirect.com/science/article/pii/S2211715625006149 |
| work_keys_str_mv | AT rezaghiasi cpcmstudyofsolventinfluenceonthegroundandexcitedstatestructuresofborazanaphthalene AT mohammadnikbakht cpcmstudyofsolventinfluenceonthegroundandexcitedstatestructuresofborazanaphthalene |