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• W2313373454 abstract "Complete basis set CBS-QB3, hybrid-density functional theory (B3LYP/Def2-TZVPP) based methods and NBO interpretation were used to investigate the impacts of the stereoelectronic effects and electrostatic and steric interactions on the conformational properties of halocarbonyl isocyanates (halo = F (1), Cl (2), and Br (3)), halothiocarbonyl isocyanates (halo = F (4), Cl (5), and Br (6)), and haloselenocarbonyl isocyanates(halo = F (7), Cl (8), and Br (9)). Both methods showed that the Z-conformations of compounds 1, 4, and 7 are more stable than their corresponding E conformations, but the stability of the E conformations, when compared with the corresponding Z conformations, increases from compound 1 to compound 3, compound 4 to compound 6, and also from compound 7 to compound 9. The NBO analysis showed that the generalized anomeric effect (GAE) is in favor of the Z conformations of compounds 1, 4, and 7. The GAE values calculated (i.e., GAE E –GAE Z ) increase from compound 1 to compound 3, compound 4 to compound 6, and also from compound 7 to compound 9. On the other hand, there are none of the same trends between the calculated total dipole moment and the Gibbs free energy difference values between the E and Z conformations (i.e., Δμ E – Z and ΔG E – Z ) of compounds 1–3, 4–6, and 7–9. Accordingly, the GAE succeeds in accounting for the increase of the E conformation stability from compound 1 to compound 3, compound 4 to compound 6, and also from compound 7 to compound 9. Therefore, the GAE associated with the electron delocalization, not the total dipole moment changes (i.e., Δμ E – Z ), is a reasonable indicator of the total energy difference in compounds 1–3, 4–6, and 7–9. There is a direct correlation between the calculated GAE and Δ[r 2–6 (E) – r 2–6 (Z)] parameters. Importantly, there are interesting through-space electron delocalizations (LP 2 X 6 →π* C4–O5 ) that justify the increase of the E conformation stability from compound 1 to compound 3, compound 4 to compound 6, and also from compound 7 to compound 9, when compared with their corresponding Z conformations. The correlations between the GAE, bond orders, total steric exchange energies (TSEE), ΔG Z–E , Δμ E – Z , structural parameters, and conformational behaviors of compounds 1–9 were investigated." @default.
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• W2313373454 date "2012-04-01" @default.
• W2313373454 modified "2023-09-27" @default.
• W2313373454 title "Complete basis set, hybrid-density functional theory study, and natural bond orbital interpretations of the conformational behavior of halocarbonyl, thiocarbonyl, and selenocarbonyl isocyanates" @default.
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• W2313373454 doi "https://doi.org/10.1139/v2012-002" @default.
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