Effect of protonation and hydrogen bonding on 2, 4, 6-substituted pyrimidine and its salt complex-experimental and theoretical evidence

2014 ◽  
Vol 20 (3) ◽  
Author(s):  
Chithra Neelakanda Pillai ◽  
James Chellapan
Keyword(s):  
Hydrogen Bonding ◽  
Salt Complex ◽  
Theoretical Evidence

scholarly journals Experimental and Theoretical Evidence of CH⋅⋅⋅O Hydrogen Bonding in Liquid 4-Fluorobenzaldehyde

ChemPhysChem ◽  
2002 ◽  
Vol 3 (7) ◽  
pp. 599-606 ◽  
Author(s):  
Paulo J. A. Ribeiro-Claro ◽  
M. Paula M. Marques ◽  
Ana M. Amado
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Evidence

Experimental and Theoretical Evidence of the Bidentate Binding Mode of Dichloroacetamido Groups at the Upper Rim of Calix[4]arene Hydrogen-Bonding Anion Receptors

2004 ◽  
Vol 69 (5) ◽  
pp. 1063-1079 ◽  
Author(s):  
Alessandro Casnati ◽  
Francesca Bonetti ◽  
Francesco Sansone ◽  
Franco Ugozzoli ◽  
Rocco Ungaro
Keyword(s):  
Hydrogen Bonding ◽  
Binding Mode ◽  
Association Constants ◽  
Anion Binding ◽  
Anion Receptors ◽  
Binding Properties ◽  
Carboxylate Anions ◽  
Molecular Modeling Studies ◽  
Theoretical Evidence ◽  
Upper Rim

Calix[4]arenes in the 1,3-alternate conformation (1-3) and bearing activated amide groups at the upper rim have been synthesized and their anion binding properties studied and compared with conformationally mobile (4) or cone (Ib) receptors having the same binding groups. Association constants determined in CDCl3 show a stronger complexation for Y-shaped carboxylate anions and a higher efficiency for receptors (Ib and 3) bearing dichloroacetamido moieties as hydrogen bonding donor groups. Molecular modeling studies performed on the cone derivative (Ib) and its 1,3-alternate isomer (10) and ab initio calculations on 4-methoxyaniline derivatives (11-13) used as simplified models, reveal that the α,α-dichloroacetamido moieties bind anions in a bidentate fashion using both the N-H and the CHCl2 as hydrogen bonding donor groups. This explains the higher efficiency in carboxylate binding found for Ib and 3 that incorporate the dichloroacetamido binding unit in their structures.

Crystallographic and Theoretical Evidence of Anion–π and Hydrogen-Bonding Interactions in a Squaramide–Nitrate Salt

2008 ◽  
Vol 2008 (11) ◽  
pp. 1864-1868 ◽  
Author(s):  
Carmen Rotger ◽  
Bartomeu Soberats ◽  
David Quiñonero ◽  
Antonio Frontera ◽  
Pablo Ballester ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Nitrate Salt ◽  
Hydrogen Bonding Interactions ◽  
Theoretical Evidence

Theoretical Evidence for the Resonance-Inhibited Hydrogen Bonding (RIHB) in Enol-Imine Tautomers

2021 ◽  
pp. 111255
Author(s):  
Ehsan Masumian ◽  
Alireza Nowroozi ◽  
Paria Nikparsa ◽  
Farshid Zargari
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Evidence

Hydrogen bonding in liquid methanol at ambient conditions and at high pressure

2000 ◽  
Vol 98 (3) ◽  
pp. 125-134 ◽  
Author(s):  
T. Weitkamp, J. Neuefeind, H. E. Fisch
Keyword(s):  
High Pressure ◽  
Hydrogen Bonding ◽  
Ambient Conditions
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