Table 5 DFT:B3LYP/6-31g(d,p) calculated TDM in Debye and ΔE in eV of cellulose, cellulose-1K, cellulose-1K2W, cellulose-2K, cellulose-2K4W, cellulose-3K, and cellulose-3K6W.

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

Structure

TDM (Debye)

ΔE (eV)

Cellulose

9.106

7.647

Cellulose 1K

4.324

2.719

Cellulose 1K 2W

10.218

5.265

Cellulose 2K

7.940

2.505

Cellulose 2K 4W

10.731

4.750

Cellulose 3K

4.707

2.617

Cellulose 3K 6W

5.899

4.352

  1. Significant values are in [bold].
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