Intermolecular hydrogen bonding of the two independent molecules ofN-3,5-dinitrobenzoyl-L-leucine

Intermolecular hydrogen bonding of the two independent molecules of N-3,5-dinitrobenzoyl-L-leucine.

The title compound, C(13)H(15)N(3)O(7), crystallizes as two independent molecules which differ in their conformation. Intermolecular hydrogen bonding between the amide and carboxylic acid groups as N-H.O=C interactions results in the formation of one-dimensional chains with N.O distances of 2.967 (6) and 3.019 (6) A. Neighbouring chains are linked by C=O.H-O interactions to form a two-dimension...

Ability of the PM3 quantum-mechanical method to model intermolecular hydrogen bonding between neutral molecules

The PM3 semiempirical quantum-mechanical method was found to systematically describe intermolecular hydrogen bonding in small polar molecules. PM3 shows charge transfer from the donor to acceptor molecules on the order of 0.02-0.06 units of charge when strong hydrogen bonds are formed. The PM3 method is predictive; calculated hydrogen bond energies with an absolute magnitude greater than 2 kcal...

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

Probing the intermolecular hydrogen bonding of water molecules at the CCl4/water interface in the presence of charged soluble surfactant

The molecular structure and hydrogen bonding of water molecules at the CCl4/water interface in the presence of a charged soluble surfactan t has been explored in this study using vibrationa l sum frequency generation . By examining OH stretching modes that are highly sensitive to the local hydrogen bonding environment it is found that water molecules at the CCl4/water interface both in the pres...

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...