Table 5. Electron densities in (e/au3)), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densitiesin (a.u.), H-bonds energies (kcal/mol-1) at BCPs of H-bonds in the conjugate bases of methyl-pentose sugars optimized at B3LYP/6-311++G(d,p) level . Table 5. Electron densities in (e/au3)), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densitiesin (a.u.), H-bonds energies (kcal/mol-1) at BCPs of H-bonds in the conjugate bases of methyl-pentose sugars optimized at B3LYP/6-311++G(d,p) level . Table 5. Electron densities in (e/au3)), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densitiesin (a.u.), H-bonds energies (kcal/mol-1) at BCPs of H-bonds in the conjugate bases of methyl-pentose sugars optimized at B3LYP/6-311++G(d,p) level . Table 5. Electron densities in (e/au3)), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densitiesin (a.u.), H-bonds energies (kcal/mol-1) at BCPs of H-bonds in the conjugate bases of methyl-pentose sugars optimized at B3LYP/6-311++G(d,p) level . Table 5. Electron densities in (e/au3)), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densitiesin (a.u.), H-bonds energies (kcal/mol-1) at BCPs of H-bonds in the conjugate bases of methyl-pentose sugars optimized at B3LYP/6-311++G(d,p) level . Table 5. Electron densities in (e/au3)), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densitiesin (a.u.), H-bonds energies (kcal/mol-1) at BCPs of H-bonds in the conjugate bases of methyl-pentose sugars optimized at B3LYP/6-311++G(d,p) level . Table 5. Electron densities in (e/au3)), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densitiesin (a.u.), H-bonds energies (kcal/mol-1) at BCPs of H-bonds in the conjugate bases of methyl-pentose sugars optimized at B3LYP/6-311++G(d,p) level . Table 5. Electron densities in (e/au3)), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densitiesin (a.u.), H-bonds energies (kcal/mol-1) at BCPs of H-bonds in the conjugate bases of methyl-pentose sugars optimized at B3LYP/6-311++G(d,p) level . Table 5. Electron densities in (e/au3)), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densitiesin (a.u.), H-bonds energies (kcal/mol-1) at BCPs of H-bonds in the conjugate bases of methyl-pentose sugars optimized at B3LYP/6-311++G(d,p) level .
CH3-pentose Conjugate base BCPs
L-fucose C1-HO1 O1…HO2-O2 0.0289 0.0999 0.0283 -0.0227 0.0012 7.11
C2-HO2 O2…HO1-O1 0.0329 0.1055 0.0264 -0.0265 -0.0001 8.30
C3-HO3 O3…HO4-O4 0.0313 0.1017 0.0251 -0.0248 0.003 7.79
C4-HO4 O4…HO3-O3 0.0439 0.1257 0.0351 -0.0387 -0.0037 12.15
O3…H2-C6 0.0073 0.0239 0.0053 -0.0046 0.007 1.43
L-rhamnose C1-HO1 O5…HO2-O2 0.0233 0.0807 0.0192 -0.0183 0.0009 5.73
C2-HO2 O2…HO3-O3 0.0356 0.0977 0.0264 -0.0283 -0.0019 8.88
O3…H3-C6 0.0335 0.0035 0.0075 -0.0066 0.0009 2.08
C3-HO3 O3…HO2-O2 0.0308 0.1010 0.0248 -0.0244 0.0004 7.65
C4-HO4 O4…HO3-O3 0.0304 0.0976 0.0240 -0.0236 0.0004 7.39