Table 4 DFT:B3LYP/6-31g(d,p) calculated TDM in Debye and ΔE in eV of cellulose, cellulose-1Na, cellulose-1Na2W, cellulose-2Na, cellulose-2Na4W, cellulose-3Na, and cellulose-3Na6W.

From: Effect of alkali metals on physical and spectroscopic properties of cellulose

Structure

TDM (Debye)

ΔE (eV)

Cellulose

9.106

7.647

Cellulose 1Na

5.756

3.300

Cellulose 1Na 2W

10.857

5.839

Cellulose 2Na

9.826

3.120

Cellulose 2Na 4W

10.400

5.343

Cellulose 3Na

6.321

2.946

Cellulose 3Na 6W

9.741

5.180

  1. Significant values are in [bold].
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