Article ID Journal Published Year Pages File Type
9769976 Journal of Molecular Structure 2005 11 Pages PDF
Abstract
The aim of the paper was to estimate the degrees of freedom, i.e. the flexibility, of four compounds (1-4) belonging to the tertiary aromatic o-substituted oxo(thio) amide family in the perspective to exploit them as scaffolds for generating chemical libraries. A combined experimental and theoretical structural study was undertaken. Solid state X-ray structures of all the molecules are presented. Thermochemical data for 3 and 4, i.e. ΔHfus, ΔSfus and Tfus, were discussed on the basis of the solid state results. A survey of the 3D solid state key features retrieved in the Cambridge Crystallographic Database for molecular fragments featuring CO(S) grouping directly bound to a phenyl ring is presented. Results from a molecular modelling approach (both force field and ab-initio based) applied to ad-hoc simplified molecules were discussed both from a geometrical and energetic point of view.
Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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