17.08.2015   GREEN BIORENEWABLE. BIOCOMPOSITES

STRUCTURAL PARAMETERS

The optimized structural parameters were used in the vibrational wavenumber calculation with AM1 method to characterize all stationary points as minima. The structural parameters were calculated select the Constrain bond and length options of Build menu for two method of analysis.

15.2.2 FTIR

The energy of each peak in an absorption spectrum corresponds to the frequency of the vibration of a molecule part, thus allowing qualitative identification of certain bond types in the sample.

The FTIR was obtained by first selecting menu Compute, vibrational, rotational option, once completed this analysis, using the option vibrational spectrum of FTIR spectrum pattern is obtained for two methods of analysis. The analysis of the struc­ture of LDPE, benzophenone and WG husk with AM1 method was show in Tables 15.2-15.4, respectively.

TABLE 15.2 FTIR Results of LDPE

Assignment

Frequency (cm-1)

CH2 scissoring stretching

4341-4318

CH stretching

3418

CH2 symmetric stretching

3224

CH2-CH2 symmetric stretching

3173-3109

CH symmetric

2567

C-C

2168, 2017, 1888, 1825, 1531, 910, 894

CH2-CH2 balanced

1415, 1170, 1101

TABLE 15.3 FTIR Results of Benzophenone

Assignment

Frequency (cm-1)

CH stretching (1° ring)

3221, 3081

CH stretching (2° ring)

3159, 2944

C=O stretching

2010

C=C (2° ring)

1760

C-C (1° ring)

1550

C-C

1436, 1401

CH (1° ring)

1339,1140,1011

CH (2° ring)

1176

CH

875-861, 819

CH (2° ring)

754

TABLE 15.4 FTIR Results of WG Husk

Assignment

Frequency (cm-1)

NH

5741

CH2 stretching

4279-4029

CH asymmetric stretching

4190,3868

OH groups

3695,3319

C=C

3588, 3291

C=O, C=C

3555, 3366, 3024

C=O

2971

NH stretching

2875, 2438

C-C, C-N, C-O

2619

C-N, C-C

2226

NH

1454

C-H, C-N, C-O

1289, 1096