Skip to main content
. Author manuscript; available in PMC: 2010 May 13.
Published in final edited form as: J Am Chem Soc. 2009 May 13;131(18):6632–6639. doi: 10.1021/ja9004927

Table 1.

C-Cl BDEs (in kcal/mol) of mono- and dichlorofuran, thiophene, and pyrrole using G3B3 (bold) and B3LYP (in parentheses).

graphic file with name nihms-111059-t0005.jpg graphic file with name nihms-111059-t0006.jpg graphic file with name nihms-111059-t0007.jpg graphic file with name nihms-111059-t0008.jpg
C2-Cl C4-Cl C2-Cl C3-Cl
X = S 98.8 (92.5) 98.6 (92.2) 98.9 (91.9) 98.7 (91.4) 100.7 (92.8) 100.3 (92.1)
X = NH 101.9 (96.3) 101.5 (96.3) 101.9 (95.5) 101.4 (95.4) 103.0 (95.8) 102.6 (95.9)
X = O 102.0 (96.5) 101.4 (96.5) 102.1 (94.9) 101.4 (9.8) 103.9 (96.0) 102.8 (95.4)