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. DHfus, DSfus 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 CaO(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.

A STRUCTURAL INVESTIGATION ON THE FLEXIBILITY OF CERTAIN O-PHTHALIC ACID DERIVATIVES / M. ALTAMURA; G. COPPINI; F. CUDA; P. DAPPORTO; A. GUERRI; A. GUIDI; C. NATIVI; P. PAOLI; P. ROSSI. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - STAMPA. - 749:(2005), pp. 20-30. [10.1016/j.molstruc.2005.03.023]

A STRUCTURAL INVESTIGATION ON THE FLEXIBILITY OF CERTAIN O-PHTHALIC ACID DERIVATIVES

DAPPORTO, PAOLO;GUERRI, ANNALISA;NATIVI, CRISTINA;PAOLI, PAOLA;ROSSI, PATRIZIA
2005

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. DHfus, DSfus 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 CaO(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.
2005
749
20
30
M. ALTAMURA; G. COPPINI; F. CUDA; P. DAPPORTO; A. GUERRI; A. GUIDI; C. NATIVI; P. PAOLI; P. ROSSI
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/218684
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