Secondary ligands and the intramolecular hydrogen bonds drive photoluminescence quantum yields from aminopyrazine coordination polymers

2020 ◽  
Vol 44 (46) ◽  
pp. 20259-20266
Author(s):  
Maykon Alves Lemes ◽  
José Antônio do Nascimento Neto ◽  
Freddy Fernandes Guimarães ◽  
Lauro June Queiroz Maia ◽  
Ricardo Costa de Santana ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Coordination Polymers ◽  
Quantum Yields ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen ◽  
Bonding Patterns

Here the role of secondary ligands and their hydrogen bonding patterns in determining the photoluminescence quantum yields of aminopyrazine (ampyz) coordination polymers was probed.

Role of Intramolecular Hydrogen Bonds in the Intermolecular Hydrogen Bonding of Carbohydrates

1998 ◽  
Vol 102 (33) ◽  
pp. 6690-6696 ◽  
Author(s):  
F. Javier Luque ◽  
José María López ◽  
Manuela López de la Paz ◽  
Cristina Vicent ◽  
Modesto Orozco
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Intermolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen

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.

Chain-breaking antioxidant activity of hydroxylated and methoxylated magnolol derivatives: the role of H-bonds

2017 ◽  
Vol 15 (29) ◽  
pp. 6177-6184 ◽  
Author(s):  
Andrea Baschieri ◽  
Luana Pulvirenti ◽  
Vera Muccilli ◽  
Riccardo Amorati ◽  
Corrado Tringali
Keyword(s):  
Antioxidant Activity ◽  
Hydrogen Bonds ◽  
Intramolecular Hydrogen Bonds ◽  
Chain Breaking ◽  
Intramolecular Hydrogen

The chain-breaking antioxidant activity of four new hydroxylated and methoxylated magnolol derivatives is boosted by intramolecular hydrogen bonds.

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