Skip to main content
. Author manuscript; available in PMC: 2011 Jun 1.
Published in final edited form as: J Mol Catal A Chem. 2010 Jun 1;324(1-2):31–38. doi: 10.1016/j.molcata.2010.03.020

Table 3.

Relative B3LYP/6-31G(d,p) enthalpies and Boltzmann populationsa of aldol transition states.

graphic file with name nihms190923t4.jpg
catalyst ring conformation Relative TS enthalpies (kcal/mol) and % Boltzmann populations
anti-re anti-si syn-re syn-si
graphic file with name nihms190923t2.jpg C4 up
C4 down		 0.0 (62.0)
0.6 (22.2)		 0.9 (13.0)
1.9 (2.6)		 3.5 (0.2)
5.7 (0.0)		 4.2 (0.0)
6.7 (0.0)
graphic file with name nihms190923t6.jpg C4 up
C4 down		 0.8 (17.2)
0.0 (70.5)		 1.5 (5.3)
1.4 (7.0)		 4.4 (0.0)
5.5 (0.0)		 6.6 (0.0)
5.3 (0.0)
graphic file with name nihms190923t7.jpg C4 up
C4 down		 0.0 (44.0)
0.0 (46.8)		 1.3 (5.7)
1.5 (3.4)		 4.1 (0.1)
5.3 (0.0)		 4.3 (0.0)
–
graphic file with name nihms190923t8.jpg C4 up
C4 down		 1.5 (6.6)
0.0 (86.3)		 2.7 (0.9)
1.6 (6.2)		 5.3 (0.0)
5.4 (0.0)		 5.5 (0.0)
–
graphic file with name nihms190923t3.jpg C4 up
C4 down		 2.5 (1.3)
0.0 (92.2)		 3.5 (0.3)
1.6 (6.2)		 7.3 (0.0)
5.8 (0.0)		 7.9 (0.0)
6.5 (0.0)
a

Bold numbers show transition state having ≥5% Boltzmann population. Percent Boltzmann populations are shown in parentheses.