Trifluoromethanesulfonic Anhydride Induced Cleavage of a Bis(iminomethane) Compound:  A New Access to a 1,3-Diaryl-2-azaallenium Triflate and a N-((Trifluoromethyl)sulfonyl)methanimine. Synthesis, Structures, and Quantum Chemical Calculations

Theoretical Studies on Cycloaddition Reactions of 2‐Azaallene Cations with Isocyanates

“…Scheme 2 The structural parameters reveal that one reactant, the 2-azaallene cation (1a), is a linear molecular with its skeleton atoms in the same plane, while the two methylene planes are perpendicular to each other. The obtained bond length and angle are in reasonable agreement with those reported by Böttger et al [18] in 1997 at the B3LYP/6-31ϩG* level. The skeleton atoms in the four-membered ring product 3a are in the same plane, but the two hydrogen atoms attached to C 3 are distributed above and below the plane (see Figure S1 and Figure 1 (with zero-point energy correction), which shows that as COM1a is formed, the reaction first releases 8.1 kcal/mol energy (only 7.3 kcal/mol with BSSE correction) and then overcomes an energy barrier of 11.9 kcal/ mol (12.9 kcal/mol with BSSE correction) to form INT1a, which is the rate-controlling process.…”

Theoretical investigation on the conformational preferences of sulfinimines

“…2, 26 After including the electron correlation, using the MP2, B3LYP and B3PW91 methods, the N-S and S-O distances became longer, due to the overestimation of the repulsive interactions between the lone pairs on N, S and O. 27 The important geometrical data of 1, 2E and 2Z are given in Fig. 1.…”

Insertion of a Metal Nitride into Carbon−Carbon Double Bonds

“…The osmium is bonded in an η 2 -( C , N ) fashion to the new organic fragment in what may be regarded as an osmium(II) azaallenium complex or an osmium(IV) azametallacyclopropane. The metrical data of the organic fragment (C1−N1 = 1.374 Å, C1−N1−C2 = 137.5°) lie between these two extreme forms . One prior example of a structurally characterized η 2 -azaallenium complex, CpMo(CO) 2 (η 2 -Tol 2 CNCTol 2 ), has been reported …”