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• W2022079102 abstract "Abstract This paper is the third part of our study on polyesters and their units. Here, two optical isomers of a diester H 3 C–O–C(O)–CH(OH)–CH(OH)–C(O)–O–CH 3 containing a tartaric unit (–O–C(O)–CH(OH)–CH(OH)–C(O)–O–) is considered, and a smaller molecule (H 3 C–O–C(O)–CH(OH)–CH 3 ) is used as a model system for the tartaric unit. The C–OH, C(O)–CH(OH) and CH(OH)–CH(OH) bond rotations have been studied by ab initio and density functional methods (MP2, B3-LYP and B-LYP) using the standard Gaussian type basis set 6-31G(d), as well as by the force field method using the polymer consistent force field (PCFF). The MP2 and density functional theory (DFT) methods mostly yielded similar results for geometries and atomic (CHELPG) charges, with a few exceptions: the non-hybrid B-LYP method gave larger bond lengths and the absolute values of the charges in general became smaller with B-LYP than with the other methods. Also the torsion barrier heights came out smaller with DFT (up to 3.1 kcal/mol with B3-LYP) than with MP2. The conformational dependence of geometries and charges was in most cases about the same with all methods. Valence angles associated with the rotated bonds were again found to be sensitive to conformation. Also some of the electrically significant CHELPG charges varied much, also at the energy minima, due to changes in conformation, and a realistic set of average charge parameters for all conformations cannot thus be suggested for the kind of esters studied in this paper. The severe disagreements between the quantum chemical and the PCFF torsion results, found especially for the C(sp 2 )–C(sp 3 ) rotation, were removed by re-optimizing the pertinent PCFF torsion parameters." @default.
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• W2022079102 title "Studies on aliphatic polyesters. Part III. Ab initio, density functional and force field studies of esters with tartaric units" @default.
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• W2022079102 doi "https://doi.org/10.1016/s0166-1280(03)00604-3" @default.
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