کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1228913 1495210 2016 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents
چکیده انگلیسی


• ESIPT process of L sensor can be facilitated based on photo-excitation.
• Potential energy curves have been constructed to explain ESIPT mechanism.
• ESIPT process of L sensor is easier in CYH solvent than ACN solvent.

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, the ESIPT process of sensor L is dependent on different solvents.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 159, 15 April 2016, Pages 30–34
نویسندگان
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