| Autor: |
Anugrah DSB; Biotechnology Study Program, Faculty of Biotechnology, Atma Jaya Catholic University of Indonesia, BSD Campus, Tangerang 15345, Indonesia., Darmalim LV; Biotechnology Study Program, Faculty of Biotechnology, Atma Jaya Catholic University of Indonesia, BSD Campus, Tangerang 15345, Indonesia., Polanen MRI; Food Technology Study Program, Faculty of Biotechnology, Atma Jaya Catholic University of Indonesia, BSD Campus, Tangerang 15345, Indonesia., Putro PA; Department of Physics, Faculty of Science, Universitas Mandiri, Subang 41211, Indonesia., Sasongko NA; Department of Chemistry, Faculty of Science and Mathematics, Diponegoro University, Semarang 50275, Indonesia.; Department of Chemistry, Pukyong National University, Busan 48513, Korea., Siahaan P; Department of Chemistry, Faculty of Science and Mathematics, Diponegoro University, Semarang 50275, Indonesia., Ramadhan ZR; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia. |
| Abstrakt: |
The abundance of applications of alginates in aqueous surroundings created by their interactions with water is a fascinating area of research. In this paper, computational analysis was used to evaluate the conformation, hydrogen bond network, and stabilities for putative intermolecular interactions between alginate dimers and water molecules. Two structural forms of alginate (alginic acid, alg, and sodium alginate, SA) were evaluated for their interactions with water molecules. The density functional theory (DFT-D3) method at the B3LYP functional and the basis set 6-31++G** was chosen for calculating the data. Hydrogen bonds were formed in the Alg-(H 2 O) n complexes, while the SA-(H 2 O) n complexes showed an increase in Van der Walls interactions and hydrogen bonds. Moreover, in the SA-(H 2 O) n complexes, metal-nonmetal bonds existed between the sodium atom in SA and the oxygen atom in water (Na…O). All computational data in this study demonstrated that alginate dimers and water molecules had moderate to high levels of interaction, giving more stability to their complex structure. |
