Synthesis of the first metal-complexed benzannulene. An estimate of the aromaticity of tricarbonylchromium-complexed benzene relative to the aromaticity of benzene itself
β Scribed by Mitchell, Reginald H.; Zhou, Pengzu; Venugopalan, Santhanagopalan; Dingle, Thomas W.
- Book ID
- 127165728
- Publisher
- American Chemical Society
- Year
- 1990
- Tongue
- English
- Weight
- 336 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0002-7863
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The mild ~ esdm~ nmctian betweea (tricsrb(mylc~u,aium)mphthalene end the dib(mzannuleae 4 pcmmits ~ afthe tim bis<empteud t,r~ ring benzennuteae S. l~rosre~ve ~ of the ~roeg r/ng etermt of I occurs in going fiem 1-5, which ia the latter is only about 6% of thatin 1.
To investigate sulfur-aromatic interactions, intermolecular interaction energies between dimethyl sulfide and benzene were computed using ab initio molecular orbital calculations. Inclusion of electron correlation at the MP2 level predicted significantly more stable complexes compared to Hartree-Foc