Table 4. The energy E (a.u.) of aldo-pentose sugars and
intramolecular H-bond lengths (A…H-D) in Å for their conjugate
bases obtained at the B3LYP/6-311++G (d,p) |
Table 4. The
energy E (a.u.) of aldo-pentose sugars and intramolecular H-bond
lengths (A…H-D) in Å for their conjugate bases obtained at the
B3LYP/6-311++G (d,p) |
Table 4. The energy E (a.u.) of
aldo-pentose sugars and intramolecular H-bond lengths (A…H-D) in
Å for their conjugate bases obtained at the B3LYP/6-311++G (d,p) |
Table 4. The energy E (a.u.) of aldo-pentose sugars and
intramolecular H-bond lengths (A…H-D) in Å for their conjugate
bases obtained at the B3LYP/6-311++G (d,p) |
Table 4. The
energy E (a.u.) of aldo-pentose sugars and intramolecular H-bond
lengths (A…H-D) in Å for their conjugate bases obtained at the
B3LYP/6-311++G (d,p) |
Table 4. The energy E (a.u.) of
aldo-pentose sugars and intramolecular H-bond lengths (A…H-D) in
Å for their conjugate bases obtained at the B3LYP/6-311++G (d,p) |
Table 4. The energy E (a.u.) of aldo-pentose sugars and
intramolecular H-bond lengths (A…H-D) in Å for their conjugate
bases obtained at the B3LYP/6-311++G (d,p) |
Aldo-pentose
|
E (a.u.)
in neutral
|
H-bonds in conjugate bases
|
deprotonation sites
|
deprotonation sites
|
deprotonation sites
|
deprotonation sites
|
|
|
|
C1-HO1
|
C2-HO2
|
C3-HO3
|
C4-HO4
|
D-xylose |
-572.6601 |
O2….HO3-O3
|
|
2.13 |
|
|
|
|
O3….HO2-O2
|
|
|
2.10 |
|
|
|
O4….HO3-O3
|
|
|
|
2.02 |
L-lyxose |
-572.659 |
O1….HO2-O2
|
1.75 |
|
|
|
|
|
O2….HO3-O3
|
2.12 |
|
|
|
|
|
O2…HO1-O1
|
|
1.78 |
|
|
|
|
O2…HO3-O3
|
|
1.84 |
|
|
|
|
O2…HO1-O1
|
|
|
2.08 |
|
|
|
O3…HO2-O2
|
|
|
1.80 |
|
|
|
O4…HO3-O3
|
|
|
|
1.98 |
aD-ribose |
-572.6605 |
O2….HO3-O3
|
2.16 |
|
|
|
|
|
O3….HO4-O4
|
2.15 |
|
|
|
|
|
O2….HO3-O3
|
|
1.82 |
|
|
|
|
O3….HO4-O4
|
|
2.12 |
|
|
|
|
O3….HO2-O2
|
|
|
1.85 |
|
|
|
O3….HO4-O4
|
|
|
1.84 |
|
|
|
O4…HO2-O2
|
|
|
|
1.64 |
|
|
O4…HO3-O3
|
|
|
|
2.06 |
L-arabinose |
-572.6594 |
O3….HO4-O4
|
|
2.15 |
|
|
|
|
O3….HO1-O1
|
|
|
1.53 |
|
|
|
O3….HO4-O4
|
|
|
1.92 |
|
|
|
O4….HO3-O3
|
|
|
|
1.66 |
|
|
O3….HO1-O1
|
|
|
|
1.87 |
a For D-ribose, in its neutral strucuture, the only
H-bond is
O4….HO2-O2 (2.17
Å). |
a For D-ribose, in its neutral strucuture, the
only H-bond is
O4….HO2-O2 (2.17
Å). |
a For D-ribose, in its neutral strucuture, the
only H-bond is
O4….HO2-O2 (2.17
Å). |
a For D-ribose, in its neutral strucuture, the
only H-bond is
O4….HO2-O2 (2.17
Å). |
a For D-ribose, in its neutral strucuture, the
only H-bond is
O4….HO2-O2 (2.17
Å). |
a For D-ribose, in its neutral strucuture, the
only H-bond is
O4….HO2-O2 (2.17
Å). |
a For D-ribose, in its neutral strucuture, the
only H-bond is
O4….HO2-O2 (2.17
Å). |