Table 6. Electron densitiesin (e/au3), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densities in (a.u.), H-bonds energies (kcal.mol-1) at BCPs of H-bonds in the conjugate bases of aldo-pentose optimized at B3LYP/6-311++G(d,p) level. Table 6. Electron densitiesin (e/au3), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densities in (a.u.), H-bonds energies (kcal.mol-1) at BCPs of H-bonds in the conjugate bases of aldo-pentose optimized at B3LYP/6-311++G(d,p) level. Table 6. Electron densitiesin (e/au3), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densities in (a.u.), H-bonds energies (kcal.mol-1) at BCPs of H-bonds in the conjugate bases of aldo-pentose optimized at B3LYP/6-311++G(d,p) level. Table 6. Electron densitiesin (e/au3), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densities in (a.u.), H-bonds energies (kcal.mol-1) at BCPs of H-bonds in the conjugate bases of aldo-pentose optimized at B3LYP/6-311++G(d,p) level. Table 6. Electron densitiesin (e/au3), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densities in (a.u.), H-bonds energies (kcal.mol-1) at BCPs of H-bonds in the conjugate bases of aldo-pentose optimized at B3LYP/6-311++G(d,p) level. Table 6. Electron densitiesin (e/au3), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densities in (a.u.), H-bonds energies (kcal.mol-1) at BCPs of H-bonds in the conjugate bases of aldo-pentose optimized at B3LYP/6-311++G(d,p) level. Table 6. Electron densitiesin (e/au3), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densities in (a.u.), H-bonds energies (kcal.mol-1) at BCPs of H-bonds in the conjugate bases of aldo-pentose optimized at B3LYP/6-311++G(d,p) level. Table 6. Electron densitiesin (e/au3), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densities in (a.u.), H-bonds energies (kcal.mol-1) at BCPs of H-bonds in the conjugate bases of aldo-pentose optimized at B3LYP/6-311++G(d,p) level. Table 6. Electron densitiesin (e/au3), their Laplacians in (e/au5), kinetic energy densities in (a.u.), potential energy densities in (a.u.), electronic energy densities in (a.u.), H-bonds energies (kcal.mol-1) at BCPs of H-bonds in the conjugate bases of aldo-pentose optimized at B3LYP/6-311++G(d,p) level.
aAldo-pentose Conjugate base BCPs
D-xylose C2-HO2 O2…HO3-O3 0.0214 0.0836 0.0189 -0.0169 0.0020 5.28
C3-HO3 O3…HO2-O2 0.0225 0.0815 0.0187 -0.0171 0.0016 5.36
C4-HO4 O4…HO3-O3 0.0426 0.0882 0.0211 -0.0201 0.0010 6.30
L-lyxose C1-HO1 O1…HO2-O2 0.0464 0.1307 0.0373 -0.0419 -0.0046 13.13
O2…HO3-O3 0.0188 0.0858 0.0186 -0.0157 0.0029 4.93
C2-HO2 O2…HO1-O1 0.0429 0.1291 0.0353 -0.0383 -0.0030 12.02
O2…HO3-O3 0.0372 0.1179 0.0305 -0.0316 -0.0011 9.91
C3-HO3 O2…HO1-O1 0.0202 0.0900 0.0197 -0.0168 0.0028 5.27
O3…HO2-O2 0.0410 0.1199 0.0325 -0.0351 -0.002 11.00
C4-HO4 O4…HO3-O3 0.0289 0.0942 0.0229 -0.0222 0.0007 6.05
D-ribose C1-HO1 O2…HO3-O3 0.0187 0.0802 0.0176 -0.0152 0.0024 4.78
O3…HO4-O4 0.0177 0.0847 0.0181 -0.0151 0.0030 4.74
C2-HO2 O2…HO3-O3 0.0399 0.1178 0.0316 -0.0338 -0.0022 10.59
O3…HO4-O4 0.0187 0.0856 0.0185 -0.0157 0.0029 4.91
C3-HO3 O3…HO2-O2 0.0364 0.1152 0.0297 -0.0305 -0.0009 9.58
O3…HO4-O4 0.0375 0.1192 0.0309 -0.0320 -0.0011 10.04
C4-HO4 O4…HO2-O2 0.0573 0.1340 0.0446 -0.0557 -0.0111 17.44
O4…HO3-O3 0.0251 0.0872 0.0207 -0.0196 0.0011 6.14
L-arabinose C2-HO2 O2…HO3-O3 0.0192 0.0783 0.0175 -0.0153 0.0021 4.81
C3-HO3 O3…HO1-O1 0.0752 0.1380 0.0570 -0.0795 -0.0225 24.94
O3…HO4-O4 0.0327 0.1074 0.0268 -0.0267 0.0001 8.38
C4-HO4
O4…HO3-O3 O3…HO1-O1 0.0577 0.0329 0.1358 0.1064 0.0447 0.0265 -0.0554 -0.0269 -0.0107 -0.0004 17.38 8.44
a)For D-ribose (neutral): a)For D-ribose (neutral): O4…HO2-O2 0.0181 0.0596 0.0140 0.0130 0.0010 4.07