Terahertz Time-Domain Spectroscopy and Density Functional Theory Analysis of Low-Frequency Vibrational Modes of a Benzoxazolium-Coumarin Donor-pi-Acceptor Chromophore
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arXiv
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| Autores principales: | , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866915674166657024 |
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| author | Sahu, Sidhanta Vana, Phalguna Krishna Das Chauhan, Anupama Ghosh, Poulami Cheerala, Vijay Sai Krishna Sanyam Sundaresan, C. N. Kamaraju, N. |
| author_facet | Sahu, Sidhanta Vana, Phalguna Krishna Das Chauhan, Anupama Ghosh, Poulami Cheerala, Vijay Sai Krishna Sanyam Sundaresan, C. N. Kamaraju, N. |
| contents | To elucidate low-frequency vibrational modes, we investigate a benzoxazolium--coumarin (BCO+) donor-pi-acceptor derivative using transmission terahertz time-domain spectroscopy (THz-TDS). The retrieved complex refractive index reveals distinct modes at 0.62, 0.85, 1.30, 1.81, and 2.07 THz. Gas-phase density functional theory (DFT) agrees well with these features and enables assignment of specific intramolecular motions. Together, THz-TDS and DFT identify the characteristic low-frequency modes of BCO+ and suggest their connection to intramolecular charge transfer-relevant nuclear motions, highlighting that THz-TDS can serve as a sensitive probe of vibrational signatures in donor-pi-acceptor systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_25365 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Terahertz Time-Domain Spectroscopy and Density Functional Theory Analysis of Low-Frequency Vibrational Modes of a Benzoxazolium-Coumarin Donor-pi-Acceptor Chromophore Sahu, Sidhanta Vana, Phalguna Krishna Das Chauhan, Anupama Ghosh, Poulami Cheerala, Vijay Sai Krishna Sanyam Sundaresan, C. N. Kamaraju, N. Materials Science Optics To elucidate low-frequency vibrational modes, we investigate a benzoxazolium--coumarin (BCO+) donor-pi-acceptor derivative using transmission terahertz time-domain spectroscopy (THz-TDS). The retrieved complex refractive index reveals distinct modes at 0.62, 0.85, 1.30, 1.81, and 2.07 THz. Gas-phase density functional theory (DFT) agrees well with these features and enables assignment of specific intramolecular motions. Together, THz-TDS and DFT identify the characteristic low-frequency modes of BCO+ and suggest their connection to intramolecular charge transfer-relevant nuclear motions, highlighting that THz-TDS can serve as a sensitive probe of vibrational signatures in donor-pi-acceptor systems. |
| title | Terahertz Time-Domain Spectroscopy and Density Functional Theory Analysis of Low-Frequency Vibrational Modes of a Benzoxazolium-Coumarin Donor-pi-Acceptor Chromophore |
| topic | Materials Science Optics |
| url | https://arxiv.org/abs/2510.25365 |