Determination of the Internal Rotation Barrier of [¹⁵N]Formamide from Gas-Phase ¹H NMR Spectra

Theoretical Study on the Structural Properties of Various Solvated Metalated 3-Halo-1-azaallylic Anions

“…[48][49][50][51][52][53][54] The values found here fall within that experimental range. The activation energy for the rotation via TS1 is quite high, which can be ascribed to the lithium-halogen interaction.…”

The Interaction of Carbonyl Groups with Substituents

“…5 The same is true for formamide. 6 Less precise experimental information is available for acetic and formic acids, 7 but the calculated values are in good agreement with the experiments in these cases. The gas-phase rotational barrier for N,N-dimethylthioamide has been determined and has been found to be larger than that for N,N-dimethylformamide.…”

Dipole moments of conjugated donor–acceptor substituted systems: calculations vs. experiments

“…Thus, the calculated DMs of 3a at RT using B3LYP/aug-cc-pVDZ, TZ A large variety of the experimental structural data and the related discussions concerning the planarity of 3a stem apparently from the temperature dependence of the formamide structure, as the experiments were carried out at different and oen not indicated temperatures. The gas-phase dynamic 1 H-NMR spectra of [15N] formamide showed that the coalescence temperature T c separating the slow and fast-exchange temperature ranges is about 326 K (53 C) 45 and DG s 298 ¼ 16.0 AE 0.1 kcal mol À1 . 18 The barrier to rotation and T c of formamide is noticeably lower than the one determined in gas phase for dimethylformamide (3b) 46 and close to the one found for N,Ndimethylaminoacroleine, vinylog of 3b, in tetrachloroethane (this work) as shown in Fig.…”