Volume 9, Issue 4
New Insight into the Hydrogen Bond Effects in One of PRODAN Derivatives (1a) on Excited State in Methanol Solvent

Yang Liu, Dan Zhao, Jiawei Gao & Zhen Zhao

J. At. Mol. Sci., 9 (2018), pp. 53-57.

Published online: 2019-04

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  • Abstract

PRODAN derivatives would be a potential probe molecules. The hydrogen bond effects in PRODAN derivatives on excited state in methanol solvent have some significance to explain their dynamic experiments. In this paper, we have presented a theoretical investigation into the influence of hydrogen bonding on the structural and spectral properties of PRODAN derivative (1a) and methanol complexes using time dependent density functional theory. The focused work is the structures and vibrational spectra of PRODAN derivative (1a) hydrogen bonding compounds in methanol solvent. It was observed that the distances of hydrogen bonding between derivative and methanol molecule in complexes shortened in the $S_1$ state. The results suggested that the behavior and effect of hydrogen bonds increased in the excited proceed. In addition, the IR vibrational spectra of PRODAN-1a-MeOH complex occurred shift in the $S_1$ state. As a consequence, the hydrogen bonding of PRODAN derivative (1a) could play a role in the geometries and electronic spectra in excited state.

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@Article{JAMS-9-53, author = {}, title = {New Insight into the Hydrogen Bond Effects in One of PRODAN Derivatives (1a) on Excited State in Methanol Solvent}, journal = {Journal of Atomic and Molecular Sciences}, year = {2019}, volume = {9}, number = {4}, pages = {53--57}, abstract = {

PRODAN derivatives would be a potential probe molecules. The hydrogen bond effects in PRODAN derivatives on excited state in methanol solvent have some significance to explain their dynamic experiments. In this paper, we have presented a theoretical investigation into the influence of hydrogen bonding on the structural and spectral properties of PRODAN derivative (1a) and methanol complexes using time dependent density functional theory. The focused work is the structures and vibrational spectra of PRODAN derivative (1a) hydrogen bonding compounds in methanol solvent. It was observed that the distances of hydrogen bonding between derivative and methanol molecule in complexes shortened in the $S_1$ state. The results suggested that the behavior and effect of hydrogen bonds increased in the excited proceed. In addition, the IR vibrational spectra of PRODAN-1a-MeOH complex occurred shift in the $S_1$ state. As a consequence, the hydrogen bonding of PRODAN derivative (1a) could play a role in the geometries and electronic spectra in excited state.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.120518.123018a}, url = {http://global-sci.org/intro/article_detail/jams/13105.html} }
TY - JOUR T1 - New Insight into the Hydrogen Bond Effects in One of PRODAN Derivatives (1a) on Excited State in Methanol Solvent JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 53 EP - 57 PY - 2019 DA - 2019/04 SN - 9 DO - http://doi.org/10.4208/jams.120518.123018a UR - https://global-sci.org/intro/article_detail/jams/13105.html KW - Hydrogen bond, TDDFT, Excited state, Infrared spectra. AB -

PRODAN derivatives would be a potential probe molecules. The hydrogen bond effects in PRODAN derivatives on excited state in methanol solvent have some significance to explain their dynamic experiments. In this paper, we have presented a theoretical investigation into the influence of hydrogen bonding on the structural and spectral properties of PRODAN derivative (1a) and methanol complexes using time dependent density functional theory. The focused work is the structures and vibrational spectra of PRODAN derivative (1a) hydrogen bonding compounds in methanol solvent. It was observed that the distances of hydrogen bonding between derivative and methanol molecule in complexes shortened in the $S_1$ state. The results suggested that the behavior and effect of hydrogen bonds increased in the excited proceed. In addition, the IR vibrational spectra of PRODAN-1a-MeOH complex occurred shift in the $S_1$ state. As a consequence, the hydrogen bonding of PRODAN derivative (1a) could play a role in the geometries and electronic spectra in excited state.

Yang Liu, Dan Zhao, Jiawei Gao & Zhen Zhao. (2019). New Insight into the Hydrogen Bond Effects in One of PRODAN Derivatives (1a) on Excited State in Methanol Solvent. Journal of Atomic and Molecular Sciences. 9 (4). 53-57. doi:10.4208/jams.120518.123018a
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