Crystal-to-crystal transformation from tri- to mononuclear Cu(ii) complex with a sugar-derived ligand via proton transfer reaction and rearrangement of hydrogen bonding networks

2005 ◽  
pp. 5980 ◽  
Author(s):  
Ajay K. Sah ◽  
Tomoaki Tanase
Keyword(s):  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Crystal Transformation ◽  
Hydrogen Bonding Networks

STUDY OF PROTON TRANSFER BETWEEN CARBON ACIDS AND AMINE BASES USING COMPUTATIONAL METHODS

2006 ◽  
Vol 05 (03) ◽  
pp. 633-645 ◽  
Author(s):  
SEIFOLLAH JALILI ◽  
MINA SOLEIMANI
Keyword(s):  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Computational Methods ◽  
Density Functional ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Model Systems ◽  
Comparable Amount ◽  
Aim Theory ◽  
Carbon Acids

In this work, the proton transfer between carbon acids and amine bases was investigated using computational methods. The effect of substitutions on the interaction between 1-nitro-1-(4-nitrophenyl) alkanes (with R = H , CH 3) and 1-5-7-triazabicyclo[4,4,0]dec-5-ene) (TBD) was investigated. The solvent effects on proton transfer reaction between 1-nitro-1-(4-nitrophenyl) alkanes (in which R = H , CH 3) and TBD have been calculated in acetonitrile and water solvents. The products of proton transfer reactions between C -acids and 7-methyl-1-5-7-triazabicyclo[4,4,0]dec-5-ene (MTBD) were dissociated into free ions, while those of the TBD reaction contained a comparable amount of ions and ion pairs. In addition, the free energy of activation for proton transfer reaction between C -acids with R = H , CH 3 and TBD was calculated. The intermolecular hydrogen bonding formation between 4-nitrophenylnitromethane and TBD was investigated using the Hartree–Fock method, density functional theory (DFT), and atoms in molecules (AIM) theory. The effects of hydrogen bonding on structural parameters of model systems were also studied. The results are in agreement with the results of AIM theory.

A study of the competitive multiple hydrogen bonding effect and its associated excited-state proton transfer tautomerism

2017 ◽  
Vol 19 (42) ◽  
pp. 28641-28646 ◽  
Author(s):  
Yi-Ting Chen ◽  
Pei-Jhen Wu ◽  
Chia-Yu Peng ◽  
Jiun-Yi Shen ◽  
Cheng-Cheng Tsai ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Intramolecular Proton Transfer ◽  
Bonding Effect ◽  
Excited State Proton Transfer ◽  
Multiple Hydrogen Bonding ◽  
Hydrogen Bonding Effect

1,8-Dihydroxynaphthalene-2,7-dicarbaldehyde (DHDA) has been strategically designed and synthesized with the aim to study the competitive multiple hydrogen bonding (H-bonding) effect and the associated excited-state intramolecular proton transfer reaction (ESIPT).

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