Intramolecular hydrogen bonding promoted excited state double proton transfer mechanism based on a typical molecule: Porphycene

2018 ◽  
Vol 200 ◽  
pp. 345-350 ◽  
Author(s):  
Yumei Dai ◽  
Mengru Zhang ◽  
Meixia Zhang ◽  
Liting Sun ◽  
Jia Meng ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Hydrogen Bonding ◽  
Transfer Mechanism ◽  
Double Proton Transfer ◽  
Intramolecular Hydrogen

scholarly journals Investigation of the intramolecular hydrogen bonding interactions and excited state proton transfer mechanism for both Br-BTN and CN-BTN systems

RSC Advances ◽  
2019 ◽  
Vol 9 (40) ◽  
pp. 23004-23011 ◽  
Author(s):  
Dapeng Yang ◽  
Qiaoli Zhang ◽  
Xiaoyan Song ◽  
Tianjie Zhang
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Hydrogen Bonding ◽  
Transfer Mechanism ◽  
Hydrogen Bonding Interactions ◽  
Excited State Proton Transfer ◽  
Intramolecular Hydrogen

In the present work, two novel Br-BTN and CN-BTN compounds have been investigated theoretically.

scholarly journals Role of intramolecular hydrogen bonding in the excited-state intramolecular double proton transfer (ESIDPT) of calix[4]arene: A TDDFT study

Open Physics ◽  
2016 ◽  
Vol 14 (1) ◽  
pp. 602-609 ◽  
Author(s):  
Se Wang ◽  
Zhuang Wang ◽  
Ce Hao
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Ground State ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen Bonds ◽  
Double Proton Transfer ◽  
Intramolecular Hydrogen

AbstractThe time-dependent density functional theory (TDDFT) method was performed to investigate the excited-state intramolecular double proton transfer (ESIDPT) reaction of calix[4]arene (C4A) and the role of the intramolecular hydrogen bonds in the ESIDPT process. The geometries of C4A in the ground state and excited states (S1, S2 and T1) were optimized. Four intramolecular hydrogen bonds formed in the C4A are strengthened or weakened in the S2 and T1 states compared to those in the ground state. Interestingly, upon excitation to the S1 state of C4A, two protons H1 and H2 transfer along the two intramolecular hydrogen bonds O1-H1···O2 and O2-H2···O3, while the other two protons do not transfer. The ESIDPT reaction breaks the primary symmetry of C4A in the ground state. The potential energy curves of proton transfer demonstrate that the ESIDPT process follows the stepwise mechanism but not the concerted mechanism. Findings indicate that intramolecular hydrogen bonding is critical to the ESIDPT reactions in intramolecular hydrogen-bonded systems.

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