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

• Authors: Dandan Wang , Ce Hao , Se Wang , Hong Dong , Jieshan Qiu
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

TDDFT; hydrogen bonding; excited state; electronic spectra; hydrogen-bonding dynamics

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2012
• Volume: 10
• Issue: 1
• Pages: 116-123

Dates

published

1 - 2 - 2012

online

3 - 12 - 2011

Contributors

author

Dandan Wang

• State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, Liaoning, China

author

Ce Hao

• State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, Liaoning, China

author

Se Wang

• State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, Liaoning, China

author

Hong Dong

• State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, Liaoning, China

author

Jieshan Qiu

• State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, Liaoning, China

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Identifiers

DOI

10.2478/s11534-011-0073-9