Journal
CHEMICAL PHYSICS LETTERS
Volume 349, Issue 5-6, Pages 477-482Publisher
ELSEVIER
DOI: 10.1016/S0009-2614(01)01234-9
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The dimerization reactions of 12 cyclic diaminocarbenes have been studied using density functional theory (DFT). The activation energies (E-u) and reaction energies (DeltaE) for the dimerizations of imidazol-2-ylidenes are larger than those of imidazolin-2-ylidenes. It was observed that E-a of dimerization is approximately proportional to the singlet-triplet energy separation (DeltaE(ST)), aromatic stabilization energy (ASE), and DeltaE of the carbene. Excellent linear correlation is seen between E-a and ASE. Contrary to previous suggestions, we found that 4,5-dichloro substitutions decrease the stability of imidazol(in)-2-ylidenes. Steric effects on E-a occur noticeably as isopropyl (i-Pr) substitutions are introduced to the carbenes. (C) 2001 Elsevier Science B.V. All rights reserved.
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