Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Dapeng YangJian Lv

Abstract

In the present work, a new phenylbenzimidazole derivatized fluorescent sensor (L) (J. Lumin. 147 (2014) 179), has been investigated on the excited state proton transfer (ESPT) based on the time-dependent density functional theory (TDDFT) method. The calculated absorption and fluorescence spectra based on the TDDFT method are in agreement with the experimental results. Two kinds of structures of L chromophore are found in the first excited (S1) state, which may be due to the proton transfer reactive. Hydrogen bond strengthening has been testified in the S1 state based on comparing staple bond lengths and bond angles involved in hydrogen bonding between the S0 state and the S1 state. In addition, the calculated infrared spectra at the N-H stretching vibrational region and calculated hydrogen bond energy also declare the phenomenon of hydrogen bond strengthening. The frontier molecular orbitals (MOs) and Mulliken's charge distribution analysis method as well as natural bond orbital (NBO) demonstrate the charge distribution, which provides the tendency of ESIPT reaction. The potential energy surfaces of the S0 and S1 states are constructed to explain the mechanism of the proton transfer in the excited state in detail. In addition, ...Continue Reading

References

Dec 26, 2001·Chemical Reviews·Pavel Hobza, Zdenek Havlas
Jul 9, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Shuo ChaiShu-Lin Cong
Nov 25, 2014·Physical Chemistry Chemical Physics : PCCP·Jinfeng ZhaoFengcai Ma
Dec 3, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Akul Sen GuptaVijay Luxami
May 4, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Guang-Yue LiYing-Hua Liang
Jul 15, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Yonggang YangJinfeng Sun

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