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- Title
A theoretical investigation into dimethylcarbene and its diamino and diphosphino analogs: effects of cyclization and unsaturation on the stability and multiplicity.
- Authors
Kassaee, M. Z.; Ghambarian, M.; Musavi, S. M.; Shakib, F. A.; Momeni, M. R.
- Abstract
High levels of ab initio and DFT calculations (B3LYP/6-311++G**, B3LYP/AUG-cc-pVTZ, and CCSD(T)/6-311++G** levels) coupled with isodesmic reactions are used to compare and contrast the multiplicities and relative stabilities of singlet (s) and triplet (t) acyclic carbenes, including: dimethylcarbene, diaminocarbene, and diphosphinocarbene along with their saturated and unsaturated cyclic ones. Cyclization is unfavorable for all acyclic carbenes while unsaturation of cyclic analogs appears favorable. The simultaneous cyclization and unsaturation of dimethylcarbene increases the singlet–triplet energy gap (ΔEs–t), while for diphosphinocarbene the situation is reversed. For diaminocarbene the increase of ΔEs–t is encountered only during cyclization. Copyright © 2009 John Wiley & Sons, Ltd.
- Subjects
DIAMINO amino acids; CARBENES; BAND gaps; RING formation (Chemistry); ENERGY-band theory of solids
- Publication
Journal of Physical Organic Chemistry, 2009, Vol 22, Issue 10, p919
- ISSN
0894-3230
- Publication type
Article
- DOI
10.1002/poc.1540