Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups

Description:

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

Creator(s):
Creation Date: April 20, 2011
Partner(s):
UNT College of Arts and Sciences
Collection(s):
UNT Scholarly Works
Usage:
Total Uses: 115
Past 30 days: 3
Yesterday: 0
Creator (Author):
Bao, Xiaoguang

University of North Texas

Creator (Author):
Hrovat, David A.

University of North Texas

Creator (Author):
Borden, Weston T., 1943-

University of North Texas

Publisher Info:
Place of Publication: [Prague, Czech Republic]
Date(s):
  • Creation: April 20, 2011
Description:

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

Degree:
Department: Chemistry
Note:

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.

Physical Description:

22 p.

Language(s):
Subject(s):
Keyword(s): cooperative effects | bond alternation | orbital mixing | mathematical models | carbocycles | density functional calculations
Source: Collection of Czechoslovak Chemical Communications, 2011, Prague: Institute of Organic Chemistry and Biochemistry, pp. 481-501
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1135/cccc2011037
  • ARK: ark:/67531/metadc71793
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Collection of Czechoslovak Chemical Communications
Volume: 76
Issue: 5
Page Start: 481
Page End: 501
Peer Reviewed: Yes