Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 29 September 2011 Ruben D. Parra, Kristina Streu Density functional theory calculations are performed to investigate the stabilizing or destabilizing cooperative effects in regular and bifurcated intramolecular OH···O=C hydrogen bond (H bond) interactions. Regular H bonds are examined in two model hydroxyketones: 1-hydroxy-3-butanone, and 5-hydroxy-4-quinolone. Bifurcated H bonds, OH···O(=C)···HO, are examined in two model systems: 1,5-dihydroxy-3-pentanone, and 1,8-dihydroxy-9-acridinone.
Cooperative Effects in Regular and Bifurcated Intramolecular OH···O=C Interactions: A Computational Study
Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 29 September 2011 Ruben D. Parra, Kristina Streu Density functional theory calculations are performed to investigate the stabilizing or destabilizing cooperative effects in regular and bifurcated intramolecular OH···O=C hydrogen bond (H bond) interactions. Regular H bonds are examined in two model hydroxyketones: 1-hydroxy-3-butanone, and 5-hydroxy-4-quinolone. Bifurcated H bonds, OH···O(=C)···HO, are examined in two model systems: 1,5-dihydroxy-3-pentanone, and 1,8-dihydroxy-9-acridinone.
