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Vibronic and Cationic Features of 2-Fluorobenzonitrile and 3-Fluorobenzonitrile Studied by REMPI and MATI Spectroscopy and Franck–Condon Simulations.
- Source :
- Molecules; Jun2023, Vol. 28 Issue 12, p4702, 19p
- Publication Year :
- 2023
-
Abstract
- Fluorinated organic compounds have superior physicochemical properties than general organic compounds due to the strong C-F single bond; they are widely used in medicine, biology, pesticides, and materials science. In order to gain a deeper understanding of the physicochemical properties of fluorinated organic compounds, fluorinated aromatic compounds have been investigated by various spectroscopic techniques. 2-fluorobenzonitrile and 3-fluorobenzonitrile are important fine chemical intermediates and their excited state S<subscript>1</subscript> and cationic ground state D<subscript>0</subscript> vibrational features remain unknown. In this paper, we used two-color resonance two photon ionization (2-color REMPI) and mass analyzed threshold ionization (MATI) spectroscopy to study S<subscript>1</subscript> and D<subscript>0</subscript> state vibrational features of 2-fluorobenzonitrile and 3-fluorobenzonitrile. The precise excitation energy (band origin) and adiabatic ionization energy were determined to be 36,028 ± 2 cm<superscript>−1</superscript> and 78,650 ± 5 cm<superscript>−1</superscript> for 2-fluorobenzonitrile and 35,989 ± 2 cm<superscript>−1</superscript> and 78,873 ± 5 cm<superscript>−1</superscript> for 3-fluorobenzonitrile, respectively. The density functional theory (DFT) at the levels of RB3LYP/aug-cc-pvtz, TD-B3LYP/aug-cc-pvtz, and UB3LYP/aug-cc-pvtz were used to calculate the stable structures and vibrational frequencies for the ground state S<subscript>0</subscript>, excited state S<subscript>1</subscript>, and cationic ground state D<subscript>0</subscript>, respectively. Franck–Condon spectral simulations for transitions of S<subscript>1</subscript> ← S<subscript>0</subscript> and D<subscript>0</subscript> ← S<subscript>1</subscript> were performed based on the above DFT calculations. The theoretical and experimental results were in good agreement. The observed vibrational features in S<subscript>1</subscript> and D<subscript>0</subscript> states were assigned according to the simulated spectra and the comparison with structurally similar molecules. Several experimental findings and molecular features were discussed in detail. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14203049
- Volume :
- 28
- Issue :
- 12
- Database :
- Complementary Index
- Journal :
- Molecules
- Publication Type :
- Academic Journal
- Accession number :
- 164676763
- Full Text :
- https://doi.org/10.3390/molecules28124702