Table 1: B3LYP6311ppdd//B3LYP/6-31+G(d) relative energies for ring and gg/gt/tg conformations of GlcNAc and GalNAc derivatives.

Molecule/conformation ( ), kcal/mol ( , kcal/mol ( , kcal/mol
Saccharides gg gt tg gg gt tg gg gt tg

GlcNAc2.021.77010.176.8510.312.814.2811.66
M-GlcNAc3.402.721.095.672.016.041.6707.40
GlcNAcPCM0.390.2807.836.398.294.044.259.65
M-GlcNAcPCM4.022.5503.114.286.974.813.028.22
GlcNAc(4S)7.778.30019.1914.6114.707.0015.054.77
M-GlcNAc(4S)16.4613.76019.3715.1115.101.7115.948.22
GlcNAc(4S)PCM3.313.31010.049.158.383.987.334.38
M-GlcNAc(4S)PCM5.262.8308.616.616.444.595.656.28
GlcNAc(6S)0.22010.148.9816.8419.4722.9314.0814.49
M-GlcNAc(6S)6.943.4501.3012.4911.7615.0411.5316.06
GlcNAc(6S)PCM0.2701.527.185.286.838.514.626.06
M-GlcNAc(6S)PCM00.352.462.672.662.56 4.15.79
GlcNAc(46S)06.131.8944.1429.0321.0517.5937.3114.50
M-GlcNAc(46S)11.967.90023.1624.9012.29 28.700.49
GlcNAc(46S)PCM1.613.78012.459.278.289.4411.5210.78
M-GlcNAc(46S)PCM3.714.6508.868.894.567.338.321.75
GalNAc02.033.679.298.8812.100.786.9810.95
M-GalNAc02.072.813.993.605.953.434.514.09
GalNAcPCM01.042.408.558.408.683.786.649.39
M-GalNAcPCM01.993.705.745.506.117.366.776.98
GalNAc(4S)7.778.30019.1914.6114.707.0015.054.77
M-GalNAc(4S)4.990.80010.4326.5715.247.2224.227.79
GalNAc(4S)PCM02.962.099.5712.489.283.9011.295.00
M-GalNAc(4S)PCM00.313.097.2511.138.316.218.594.45
GalNAc(6S)04.6915.8010.4220.9620.9123.9920.2621.75
M-GalNAc(6S)3.1405.8611.7911.015.4412.1010.3610.23
GalNAc(6S)PCM00.810.206.095.135.4412.887.717.42
M-GalNAc(6S)PCM0.823.1304.044.395.449.485.423.09
GalNAc(46S)06.156.435.6029.9425.153.4819.743.13
M-GalNAc(46S)3.148.7505.1122.3613.034.5912.4315.29
GalNAc(46S)PCM1.502.0906.949.1916.434.5513.684.90
M-GalNAc(46S)PCM02.352.745.136.5310.3911.726.322.99

Relative energies were calculated using the energy of the most stable conformation for the same molecule as a reference for in  vacuo and PCM solvent model (marked with PCM subscript).
4C1: The ring conformation changed to 4C1 during geometry optimization.