Intermolecular Hydrogen Bonding between Substituted Phenols and Hexamethylbenzene

Combined electrostatics and hydrogen bonding determine intermolecular interactions between polyphosphoinositides.

Membrane lipids are active contributors to cell function as key mediators in signaling pathways controlling cell functions including inflammation, apoptosis, migration, and proliferation. Recent work on multimolecular lipid structures suggests a critical role for lipid organization in regulating the function of both lipids and proteins. Of particular interest in this context are the polyphospho...

Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Hydrogen bonding between neon and hydrogen fluoride

During the course of our systematic study of water molecule interactions, 1 we recently examined the potential energy surface for the neon atom-water molecule pair. 2 That examination produced an unanticipated feature, namely that a linear hydrogen bond forms, with the neon atom acting as a proton acceptor. By conventional standards,3 that hydrogen bond is weak (0.17 kcal/mole), and would there...

Experimental measurement and theory of substituent effects in π-hydrogen bonding: complexes of substituted phenols with benzene.

IR spectroscopic experiments and theoretical DFT computations reveal the effects of aromatic substituents on π-hydrogen bonding between monosubstituted phenol derivatives and benzene. Simultaneous formation of two π-hydrogen bonds (red-shifting O-H···π and blue-shifting ortho-C-H···π) contribute to the stability of these complexes. The interaction of the acidic phenol O-H proton-donating group ...