Skip to main content

Table 9 Total and adsorption energies for both configuration in chemisorption effect and structure in physisorption effect computed at a PM6/6-31G(d) level of theory

From: Protein adsorption through Chitosan–Alginate membranes for potential applications

Bond number

Bond type

Bond length [Å]

Cellulose

 Configuration 1

  Bond 1

C–O

1.4220

C–O

1.5268

  Bond 2

C–O

1.4108

C–H

1.1149

C–C

1.5568

  Bond 3

C–O

1.4235

C–C

1.5487

C–C

1.5364

 Configuration 2

  Bond 1

C–O

1.4114

C–C

1.5381

C–C

1.5387

  Bond Ca 1

H–C

1.1152

  Bond Ca 2

H–C

1.1152

  Bond Ca 3

O–C

1.4278

O–C

1.4179

Alginate/Chitosan

 Configuration 1

  Bond 1

C=C

1.3047

C–O

1.3478

C–O

1.3214

  Bond 2

O–H

1.1049

–C

1.3207

  Bond 3

C–O

1.3247

C–H

1.2783

C=C

1.3400

C=C

1.3397

 Configuration 2

  Bond 1

O–H–C

1.1169

Back to article page

BMC Chemistry

ISSN: 2661-801X

Contact us