Influence of receptor flexibility on intramolecular H-bonding interactions

The Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound

The influence of cation-π interactions on the strength and nature of intramolecular O...H hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (HBA) compound. Ab initio calculations have been performed at MP2/6-311++G** level of theory. Vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...

Intramolecular C-H···O hydrogen bonding in 1,4-dihydropyridine derivatives.

The diastereotopy of the methylene protons at positions 2 and 6 in 1,4-dihydropiridine derivatives with various substituents has been investigated. NMR spectroscopy and quantum chemistry calculations show that the CH···O intramolecular hydrogen bond is one of the factors amplifying the chemical shift differences in the 1H-NMR spectra.

Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems

the influence of cation-π interactions on the strength and nature of intramolecular o...h hydrogen bond in orthohydroxy benzaldehyde compound

the influence of cation-π interactions on the strength and nature of intramolecular o...h hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (hba) compound. ab initio calculations have been performed at mp2/6-311++g** level of theory. vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...

Influence of intramolecular hydrogen bonding on the electronic structure of oxymorphone.

Approximate ab initio molecular orbital methods are used to examine the structural and electronic properties of oxymorphone. The most stable conformation of the molecule is found to include an intramolecular hydrogen bond between the C-14 hydroxyl group and the nitrogen atom in agreement with available experimental data. The total molecular electron density is transformed to a set of localized ...