✍ Scribed by Rosa MarÍA Claramunt; Dionisia Sanz; Ibon Alkorta; JosÉ Elguero; ConceptiÓN Foces-Foces; Antonio L. Llamas-Saiz
No coin nor oath required. For personal study only.
We report the ab initio study of twenty‐four azolides derived from pyrrole, imidazole, pyrazole, both triazoles, tetrazole, pentazole, indole and carbazole bearing at the nitrogen atom the groups COMe, CHO, COCF~3~ and CO~2~Me. Theoretical values (isomerism, barriers, dipole moments, C=O stretching) are compared with experimental ones, when available, and also internally compared. A special effort has been devoted to the calculation of the absolute shieldings for the different nuclei present in azolides. At the level of calculation used (RHF/6‐311G**) the results are satisfactory. To complete the nmr data from the literature, some ^1^H, ^13^C, ^15^N, ^17^O and 19F chemical shifts have been determined.
📜 SIMILAR VOLUMES
High-level ab initio calculations with large basis sets are reported for dichloroethyne, ClCCCl. Based on CCSD(T)/cc-pVQZ results, an empirically corrected theoretical equilibrium geometry is derived: re(CC) = 1.2025(6) A and re(CCl) = 1.635(5) A. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic
Highly correlated ab initio calculations with large basis sets are reported for difluorovinylidene, F 2 CC. Based on CCSD(T)/aug-cc-pVQZ results and taking core correlation effects properly into account, a reliable theoretical equilibrium geometry is derived: r e (CC) ϭ 134.74(10) pm, r e (CF) ϭ 131
Highly correlated ab initio calculations with large basis sets are reported for difluoroethyne, FCCF. Based on CCSD(T)/cc-pVQZ results, a reliable theoretical equilibrium geometry is derived: r e (CC) Å 1.1860(6) A ˚and r e (CF) Å 1.2835(4) A ˚. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic (