Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 1. The interaction between chloroform, fluoroform, cyclopropane and an O-H.cntdot..cntdot..cntdot.O hydrogen bond

Biomembrane Phospholipid–Oxide Surface Interactions: Crystal Chemical and Thermodynamic Basis

“…Whether, and how, this would affect H-bonding of phospholipids to the oxide surfaces has not been explicitly stated by the authors, although hydrophilic vicinal sites would allow the surface to act as both H-bond acceptor and H-bond donor, consistent with theoretical calculations (84,85). Also supporting H-bonding theory, or rather contradicting the electrostatic theory, one experimental 1 H NMR study of PL conformation at silica surfaces showed a lack of interactions between amine groups and the silica surface (86).…”

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

“…This method was fairly successful since it dealt with particularly weak rare gas atom complexes, where the intermolecular repulsion is fairly well described by the HF nonlocal treatment. A similar approach was successfully used later by Hobza et al for the description of larger complexes including DNA base pairs: 40 formamide dimer, formamideÁ Á ÁHCX 3 (X ¼ F,Cl), 41 43 Since then, this initial success energized several attempts to apply this idea to DFT. Works of Meijer and Sprik, 44 Mooij et al, 45 and Wu et al 46 showed significant improvements to pure DFT but also pointed to several questions regarding the reliability of DFT for the long-range exchange repulsion.…”

Temperature dependence of thermodynamic activity in volatile anesthetics: Correlation between anesthetic potency and activity

“…Sandorfy's group [20][21][22][23] found from infrared spectroscopy that volatile anesthetics attack and break the O-H· · ·O and the N-H· · ·O=C hydrogen bonds of small molecules (H 2 O· · ·H 2 O, H 2 NCHO· · ·H 2 NCHO, etc.). They also suggested that the hydrogen-bond-breaking potency correlated to the anesthetic action.…”