molecules such as cyclohexane. In supramolecular chemistry, the thermodynamic stability of a host-guest … chair conformation of cyclohexane. By analogy the boat conformation of cyclohexane corresponds to the trans(1) … Wiley & Sons, Ltd: Chichester, 1987. The thermodynamic stability of a host-guest (e.g. metal-macrocycle)

analogues. In supramolecular chemistry, the thermodynamic stability of a host-guest complex may be enhanced … unstrained six-membered ring molecules such as cyclohexane. Chelate effect — Podand Chelate effect Increasing … Guest): [Host - Guest] fri Most] Se GROSE Sie In thermodynamic terms, selectivity is simply the ratio of

substituted cyclohexanes constitutes a common form of conformers. The study of the energetics of bond rotation is referred to as conformational analysis. In some In chemistry, rotamers are chemical species that differ from one another primarily due to rotations about one single bond. Various arrangements of atoms in a molecule that differ by rotation about single bonds can also be referred to as conformations. Conformations, which represent local minima on the potential energy surface, are called conformers. Conformers can differ from one another due to ro In chemistry, rotamers are chemical species that differ from one another primarily due to rotations about one single bond. Various arrangements of atoms in a molecule that differ by rotation about single bonds can also be referred to as conformations. Conformations, which represent local minima on the potential energy surface, are called conformers. Conformers can differ from one another due to rotation of multiple bonds; rotamers are a subset of conformers. Conformers/rotamers usually differ little in their energies, so they are almost never separable in a practical sense. Rotations about single bonds are subject to small energy barriers. When the time scale for interconversion is long enough for isolation of individual rotamers (usually arbitrarily defined as a half-life of interconversion of 1000 seconds or longer), the species are termed atropisomers. The ring-flip of substituted cyclohexanes constitutes a common form of conformers. The study of the energetics of bond rotation is referred to as conformational analysis. In some cases, conformational analysis can be used to predict and explain product selectivity, mechanisms, and rates of reactions. Conformational analysis also plays an important role in rational, structure-based drug design. Anomeric…

Alkylcycloalkanes represent a significant fraction of jet fuel components. An evaluation of their thermodynamic properties, enthalpies of formation in liquid and gas phases and enthalpies of vaporization, was conducted. A combination of available experimental data, up-to-date group-contribution methods, high-level quantum-chemical calculations, and homologous series trends was used to identify outliers and to recommend the most reliable values. The group-contribution approach was found to work well for the enthalpies of vaporization. Its performance for the enthalpies of formation in the liquid and gas phases was found to be substantially less effective, especially considering notable differences in this property among stereoisomers. Computationally affordable high-level ab initio results and homologous series trend analysis appeared more reliable. In conclusion, the recommended property values for 212 individual compounds and their isomeric mixtures were provided.