Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups

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Article on cooperative effects in the annelation of benzene by multiple etheno groups.

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22 p.

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Bao, Xiaoguang; Hrovat, David A. & Borden, Weston T. April 20, 2011.

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Article on cooperative effects in the annelation of benzene by multiple etheno groups.

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22 p.

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Abstract: The results of B3LYP/6-31G(d) calculations show that there is a strong cooperative effect on the energies that result from annelating benzene with 1, 2, and 3 etheno groups, to form 3, 4, and 5 respectively. The etheno annelation energies have been decomposed into two major contributors - etheno annelation, with all the bonds in the six-membered ring constrained to have the same C-C bond length as in D6h benzene, and optimization of the C-C bond lengths in the annelated benzene ring. The energies computed for each of these two steps show that the etheno groups behave cooperatively in both of them. The origin of the cooperativity, calculated for each step, is described and discussed.

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  • Collection of Czechoslovak Chemical Communications, 2011, Prague: Institute of Organic Chemistry and Biochemistry, pp. 481-501

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  • Publication Title: Collection of Czechoslovak Chemical Communications
  • Volume: 76
  • Issue: 5
  • Page Start: 481
  • Page End: 501
  • Peer Reviewed: Yes

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  • April 20, 2011

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  • Jan. 31, 2012, 10:30 a.m.

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  • Aug. 30, 2017, 3:07 p.m.

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Bao, Xiaoguang; Hrovat, David A. & Borden, Weston T. Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups, article, April 20, 2011; [Prague, Czech Republic]. (digital.library.unt.edu/ark:/67531/metadc71793/: accessed November 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.