Search PubMed⌕ Search

Biomedical subjects

L B Kier

Publications and source records attributed to L B Kier.

At least 73 records · Page 4Linked to original sources
PubMed1975

Molecular connectivity. II: Relationship to water solubility and boiling point.

The connectivity index, easily computed by arithmetic and based upon the degree of connectedness at each vertex in the molecular skeleton, is shown to give highly significant correlations with water solubility of branched, cyclic, and straight-chain alcohols and hydrocarbons as well as with boiling points of alcohols. These correlations are superior to those based on well-founded theory relating to solvent cavity surface area. An empirical modification to the connectivity index gave an improved correlation for both solubilities and boiling points.

Alcohols↗
PubMed1975

Molecular connectivity. III: Relationship to partition coefficients.

The molecular connectivity index is shown to be linearly related to the octanol-water partition coefficients of a variety of monofunctional chemical classes including esters, alcohol, ketones, ethers, carboxylic acids, amines, and hydrocarbons. A modification of the connectivity index, taking into account the valency or degree of unsaturation of an atom, merges the data for all compounds except hydrocarbons. The connectivity index is also shown to be useful for correlating biological activity. These studies indicate that partition coefficients represent empirical quantities having intermediate significance between biological data and the more fundamental property of molecular connectivity.

Chemical Phenomena↗
PubMed1972

Molecular orbital studies of ethylenediamine conformations.

Semiempirical quantum mechanical treatments are applied to the ethylenediamine di-cation, mono-action, and neutral molecule by the use of the extended Huckel theory.The minimum energies of conformations of molecules for rotation about the CH(2)-CH(2) axis is found. The theoretical predictions for the conformation with minimum values. The importance of the ethylenediamine conformations are discussed.

Journal Article↗