Intramolecular hydrogen bond and vibrational spectroscopic study of cellulose oligosaccharide using density functional theory

Agung B. Pambudi, Arif Priyangga, Djoko Hartanto*, Lukman Atmaja*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

2 Citations (Scopus)

Abstract

The structural geometry, intramolecular hydrogen bond (H-bond) and IR spectra of cellulose oligosaccharide with degree of polymerization up to 5 are studied by density-functional theory (DFT) at CAM-B3LYP/6-311G(d,p) level in this study. Bader's QTAIM is used to elucidate long-range forces of non-bonding atom such as intramolecular H-Bond and van der Waal's interaction. The electrostatic potential map is used to depict the reactive sites of the oligosaccharides. A comparative approach was used validate the IR spectra of the cellulose oligomer. The simulated IR spectra of cellulose oligomers have good agreement with the experimental IR spectra of cellulose. This research has significant importance on characterization of oligomeric cellulose for specific purposes such as mechanistic study of proton transport and ion adsorption that close related to H-Bond.

Original languageEnglish
Title of host publication4th International Seminar on Chemistry
EditorsYuly Kusumawati, Adi Setyo Purnomo
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735441002
DOIs
Publication statusPublished - 24 Jun 2021
Event4th International Seminar on Chemistry, ISoC 2021 - Surabaya, Indonesia
Duration: 7 Oct 20208 Oct 2020

Publication series

NameAIP Conference Proceedings
Volume2349
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference4th International Seminar on Chemistry, ISoC 2021
Country/TerritoryIndonesia
CitySurabaya
Period7/10/208/10/20

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