Table 3 DFT:B3LYP/6-31g(d,p) calculated TDM in Debye and ΔE in eV of cellulose, cellulose-1Li, cellulose-1Li2W, cellulose-2Li, cellulose-2Li4W, cellulose-3Li, and cellulose-3Li6W.

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

Structure

TDM (Debye)

ΔE (eV)

Cellulose

9.106

7.647

Cellulose 1Li

7.697

4.515

Cellulose 1Li 2W

11.806

6.753

Cellulose 2Li

8.460

4.208

Cellulose 2Li 4W

10.277

6.091

Cellulose 3Li

8.083

4.085

Cellulose 3Li 6W

9.893

5.424

  1. Significant values are in [bold].
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