A theoretical forecast of the hydrogen bond changes in the electronic excited state for BN and its derivatives

Dandan Wang, Ce Hao, Se Wang, Hong Dong, Jieshan Qiu
2012 Open Physics  
AbstractThe 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),
more » ... rile (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.
doi:10.2478/s11534-011-0073-9 fatcat:xurow35hmrd53esgjwl45iid3y