VNU University of Science

Investigate Raman spectrum of DGlucose models based on Density
Functional Theory
Students: Nguyen Hoang Long, K58 Honor Physics
Vu Nguyen Khoi, K58 Honor Physics
Supervisors: Dr. Nguyen Tien Cuong
Dr. Hoang Chi Hieu

1

CONTENTS
I. Introduction
I.1. Glucose
I.2. Density Functional Theory
II. Results and discussion
II.1. Geometry Optimal models
II.2. FT-Raman Spectra
III. Conclusion
2

INTRODUCTION
Glucose
• Formula: C6H12O6
• Isomer: D-glucose + L-glucose
• D-Glucose exists in 3 phases: α D-Glucose, β D-Glucose
and open-chain D-Glucose

Open-chain D-glucose

3

INTRODUCTION
Glucose
• The α anomer has been traditionally believed to be
more stable than the β one in the gas phase
• Experiments: α D-glucose/ β D-glucose = 36:64 in water
=> An amount of α D-glucose changed into β D-glucose
with the presence of water

4

INTRODUCTION
Experime
nt

J.Goral, Cur. Top. in
Biophy. vol 16(1):
33-47 (1990)

5

INTRODUCTION
Mutarotatio
n

6

INTRODUCTION
Density Functional
TheoryQuantum

Density
Functional
Theory
Electrons
Density

Physics
Schrodinger
Equation
 

 

Exactly solution

1-particle
system

Approximate

Many-particle
system
7

RESULTS
Geometry Optimal models:
Without
H
O
2

All calculations using Dmol3 tool which was constructed
base on Density Functional Theory and included in
Materials Studio software

α Dglucose

β Dglucose

Open-chain Dglucose

8

RESULTS
Raman Spectra: Range 0 – 4000
-1
• α D-glucose:
cm

9

RESULTS
Raman Spectra: Range 0 – 4000
-1
• β D-Glucose:
cm

10

RESULTS
Raman Spectra: Range 0 – 4000
-1 chain D-Glucose
• Open
cm

11

RESULTS
Raman Spectra: Range 0 – 4000
-1
• H2O
cm
H2O
Vibration mode

Wavelen
gth (cm1
)
1663.69 Vibration (scissoring) of
OH
3619.38 Vibration (symmetrical
stretching) of OH
3739.46 Vibration (asymmetrical
stretching) of OH

12

RESULTS
Raman Spectra: Range 3200-3800
β D-Glucose
-1 α D-Glucose
cm
Wavele
Wavelen
ngth
(cm-1)

3511.28
3662.86
3667.04
3677.59
3700.40

Vibration mode

Vibration (stretching) of OH
with C2
Vibration (stretching) of OH
with C3
Vibration (stretching) of OH
with C4
Vibration (stretching) of OH
with C1
Vibration (stretching)
of OH
Waveleng
with
C6 -1)
th (cm

gth (cm1
)
3473.44
3557.57

Vibration mode

Vibration (stretching) of OH bonding with C1
Vibration (stretching) of OH bonding with C4
Vibration (symmetrical stretching) of OH bonding
bonding
3665.23
with C2, C3
Vibration (asymmetrical stretching) of OH bonding
bonding
3665.58
with C2, C3
3687.20
Vibration (stretching) of OH bonding with C6
bonding
Open chain D-Glucose
bonding
Vibration mode
bonding

3423.10

Vibration (stretching) of OH bonding with C2

3491.99

Vibration (stretching) of OH bonding with C3

3583.71

Vibration (stretching) of OH bonding with C5

3660.06

Vibration (stretching) of OH bonding with C4

3673.75

Vibration (stretching) of OH bonding with C6

13

RESULTS
Geometry Optimal Models: With H2O

1 H2O Position
1

1 H2O Position
2

2
H2 O

14

RESULTS
Raman Spectra: α Dα D-Glucose
Glucose
Without H2O

With 1 H2O position 1 With 1 H2O position 2

With 2 H2O

Wavelen
gth (cm1
)

Intensity

Waveleng
th (cm-1)

Intensity

Waveleng
th (cm-1)

Intensity

Waveleng
th (cm-1)

Intensity

3511.28
3662.86
3667.04
3677.59
3700.40
 
 

166.16
22.13
23.69
42.08
38.07
 
 

3501.35
3515.05
3616.85
3663.32
3691.88
3699.37
3739.44

200.02
381.57
64.06
62.68
31.31
64.16
94.87

3511.64
3645.17
3656.66
3664.64
3676.69
3680.33
3753.31

463.57
28.74
56.27
41.02
52.14
32.24
77.12

3435.55
3494.28
3626.84
3665.62
3666.62
3692.90
3751.79

657.96
202.88
62.66
54.51
22.63
30.89
70.78

3767.55

87.8715

RESULTS
Raman Spectra: β Dβ D-Glucose
Glucose
Without H2O
Wavelen
gth (cm1
)
3473.44
3557.57
3665.23
3665.58
3687.20
 
 
 

With 1 H2O position 1 With 1 H2O position 2

With 2 H2O

Intensity

Waveleng
th (cm-1)

Intensity

Waveleng
th (cm-1)

Intensity

Waveleng
th (cm-1)

Intensity

245.22
149.69
36.23
23.26
40.21
 
 
 

3266.94
3312.67
3387.94
3516.30
3666.33
3678.45
3726.93
 

345.88
671.39
793.75
163.40
21.92
51.34
77.56
 

3350.69
3503.17
3654.57
3664.09
3665.30
3697.24
3770.28
 

810.55
185.72
18.40
29.29
20.44
33.36
84.78
 

3516.22
3580.35
3601.05
3650.90
3665.56
3669.96
3673.96
3690.00

168.74
227.19
169.16
163.47
23.17
21.62
62.30
40.33

3751.10

16
115.99

RESULTS
Raman Spectra: Open-chain D-Glucose
Open chain D-Glucose
Without H2O
Wavelen
gth (cm1
)
3423.10
3491.99
3583.71
3660.06
3673.75

With 1 H2O position 1 With 1 H2O position 2

With 2 H2O

Intensity

Waveleng
th (cm-1)

Intensity

Waveleng
th (cm-1)

Intensity

Waveleng
th (cm-1)

Intensity

356.72
244.62
76.15
34.38
35.46

3397.89
3482.78
3523.99
3583.90
3669.29

418.43
276.87
504.68
80.65
33.96

3381.41
3438.81
3475.08
3611.17
3671.67

478.33
558.47
410.07
60.31
38.46

3306.62
3346.06
3421.89
3488.15
3561.98

573.27
801.22
523.58
258.70
77.63

3679.21

40.73

3696.87

55.23

3661.66

27.48

3763.14

51.75

3757.31

56.35

3662.64

52.82

3743.64

90.61

3752.26

31.8117

DISCUSSION

α D-glucose +2 H2O
3435 cm-1

β D-glucose
3473 cm-1
18

CONCLUSION
• The geometric optimizations and Raman spectras of α
D-glucose, β D-glucose and open-chain D-glucose in
both dry and wet condition have been successfully
calculated and analyzed
• The appearance of high intensity peak at range 34003500 cm-1 in case α D-glucose interacts with 2 H2O
molecules (the same as pure β anomer) suggested that
an amount of α anomer has transformed into β Dglucose
• The results are in good agreement with the experiments
19

20

INTRODUCTION
Experime
nt

J.Goral, Cur. Top. in
Biophy. vol 16(1):
33-47 (1990)

21