A theoretical forecast of the hydrogen bond changes in the electronic excited state for BN and its derivatives |
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| Authors: | Dandan Wang Ce Hao Se Wang Hong Dong Jieshan Qiu |
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| Institution: | (1) State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, Liaoning, China;(2) College of Textile and Garment, Hebei University of Science and Technology, Shijiazhuang, 050031, China |
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| Abstract: | The relationship between electronic spectral shifts and hydrogen-bonding dynamics in electronically excited states of the
hydrogen-bonded complex is put forward. Hydrogen bond strengthening will induce a redshift of the corresponding electronic
spectra, while hydrogen bond weakening will cause a blueshift. Time-dependent density function theory (TDDFT) was used to
study the excitation energies in both singlet and triplet electronically excited states of Benzonitrile (BN), 4-aminobenzonitrile
(ABN), and 4-dimethylaminobenzonitrile (DMABN) in methanol solvents. Only the intermolecular hydrogen bond C≡N...H-O was involved
in our system. A fairly accurate forecast of the hydrogen bond changes in lowlying electronically excited states were presented
in light of a very thorough consideration of their related electronic spectra. The deduction we used to depict the trend of
the hydrogen bond changes in excited states could help others understand hydrogen-bonding dynamics more effectively. |
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