Water and Dioxide Carbon Effects on Di or Tri Saccharides Degradation by Density Functional Theory at Level: B3LYP/6-311++G (d, p)

Koffi Kouassi Alain¹, Koné Soleymane¹ and Bamba El Hadji Sawaliho^1,

¹Laboratoire de la Constitution and de la Réaction de la matière, UFR-SSMT, Université Félix Houphouët-Boigny 22 BP 582 Abidjan 22, Côte d´Ivoire

Cite this paper:
Koffi Kouassi Alain, Koné Soleymane and Bamba El Hadji Sawaliho. Water and Dioxide Carbon Effects on Di or Tri Saccharides Degradation by Density Functional Theory at Level: B3LYP/6-311++G (d, p). Journal of Materials Physics and Chemistry. 2021; 9(1):1-8. doi: 10.12691/jmpc-9-1-1

Abstract

Storing paddy rice over a long period changes its physical properties. It transforms its chemical structure. But the mechanism of this degradation remains little known. This work aims to help elucidate it. It’s studying the possibilities of hydrogen bonding between the di or the trisaccharide with water or carbon dioxide. This research uses the methods of quantum chemistry. These make it feasible to determine the geometric and energy parameters of the complexes. These supramolecules consist of di or trisaccharide associated with water or carbon dioxide. The calculations lead to the following result. The trisaccharide remains stable during its interactions with water and carbon dioxide, the latter strengthening the hydrogen bonds of the complex disaccharide-water. It disadvantages its degradation.

Keywords:
degradation amylose complex interaction energy hydrogen bonds DFT

This work is licensed under a Creative Commons Attribution 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

References:

[1]	B. O. Juliano, “Polysaccharides, proteins, and lipids of rice”, Rice: Chemistry and Technology, p. 59-174, 1985.
[2]	M. L. Bason, P. W. Gras, H. J. Banks, and L. A. Esteves, “A quantitative study of the influence of temperature, water activity and storage atmosphere on the yellowing of paddy endosperm”, Journal of Cereal Science, vol. 12, no 2, p. 193-201, sept. 1990.
[3]	Joseph. Chrastil and Z. M. Zarins, “Influence of storage on peptide subunit composition of rice oryzenin”, J. Agric. Food Chem., vol. 40, no 6, p. 927-930, juin 1992.
[4]	P. L. Sholberg and A. P. Gaunce, “Fumigation of high moisture seed with acetic acid to control storage mold”, Can. J. Plant Sci., vol. 76, no 3, p. 551-555, juill. 1996.
[5]	K. A. Buckman, J. F. Campbell and B. Subramanyam, “<I>Tribolium castaneum</I> (Coleoptera: Tenebrionidae) Associated With Rice Mills: Fumigation Efficacy and Population Rebound”, jnl. econ. entom., vol. 106, no 1, p. 499-512, févr. 2013.
[6]	B. Diawara, D. Richard-Molard, and B. Cahagnier, “Conservation des céréales humides sous atmosphère contrôlée. Limites théoriques and pratiques”, p. 12.
[7]	G. Pacaud, “Aperçu sur la désinsectisation par anoxie sous atmosphère inerte. 1. Systèmes statique et dynamique (1)”, La lettre de l’OCIM, no 58, p. 26-30, 19980000.
[8]	S. Rajendran, M. K. Bhashyam, and N. Muralldharan’, “Storage of Basmati Rice Under Carbon Dioxide -rich Atmosphere”, p. 6.
[9]	J. Le Torc’H and F. Fleurat-Lessard, “Étude des interactions d’adsorption-désorption entre le grain et les atmosphères enrichies en CO 2, destinées à la désinsectisation du riz paddy”, Agronomie, vol. 11, no 4, p. 305-314, 1991.
[10]	G. W. T. M. J. Frisch, G. E. S. H. B. Schlegel, J. R. C. M. A. Robb, V. B. G. Scalmani, G. A. P. B. Mennucci and H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, “Gaussian 09, Revision A.02”, Coordination Chemistry Reviews, vol. 252, no 3, p. 395-415, févr. 2008.
[11]	Koch, W and Holthausen, “M.C.A in Chemist’s Guide to Density Fonctional Theory 2nd Ed”, 1999. .
[12]	S. Mezoudji, “Modification de l’amidon par un monomère organique, caractérisations et applications.”, PhD Thesis, 03-07-2018.
[13]	D. Sulzer, “Modélisation des interactions faibles en théorie de la fonctionnelle de la densité”, phdthesis, Université de Strasbourg, 2012.
[14]	J. S. Murray, M. C. Concha, P. Lane, P. Hobza and P. Politzer, “Blue shifts vs red shifts in σ-hole bonding”, J Mol Model, vol. 14, no 8, p. 699-704, août 2008.
[15]	T. Brinck, “The use of the electrostatic potential for analysis and prediction of intermolecular interactions”, in Theoretical and Computational Chemistry, vol. 5, C. Párkányi, Éd. Elsevier, 1998, p. 51-93.
[16]	Bader, RFW, Carroll, MT, Cheeseman, JR and Chang, “Properties of atoms in molecules: atomic volumes | Journal of the American Chemical Society”. (consulté le févr. 20, 2020).
[17]	G. R. Desiraju, “Reflections on the Hydrogen Bond in Crystal Engineering”, Crystal Growth & Design, vol. 11, no 4, p. 896-898, avr. 2011.
[18]	G. A. Jeffrey and W. Saenger, Hydrogen Bonding in Biological Structures. Berlin, Heidelberg: Springer Berlin Heidelberg, 1991.
[19]	R. S. Rowland and R. Taylor, “Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van der Waals Radii”, J. Phys. Chem., vol. 100, no 18, p. 7384-7391, janv. 1996.
[20]	A. Bondi, “van der Waals Volumes and Radii”, J. Phys. Chem., vol. 68, no 3, p. 441-451, mars 1964.
[21]	J. Joseph and E. D. Jemmis, “Red-, Blue-, or No-Shift in Hydrogen Bonds: A Unified Explanation”, J. Am. Chem. Soc., vol. 129, no 15, p. 4620-4632, avr. 2007.
[22]	S. Diomandé, A. L. Bédé, S. Koné and E.-H. S. Bamba, “Study of molecular interactions by hydrogen bond of charged forms of makaluvamines and complex stability with H2O and glutamic acid (Glu Ac) by the theory of the functional of density (B3LYP)”, J Mol Model, vol. 25, no 12, p. 344, nov. 2019.
[23]	S. F. Boys and F. Bernardi, “The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors”, Molecular Physics, vol. 19, no 4, p. 553-566, oct. 1970.
[24]	Y. Cao, Y. Wang, X. Chen, and J. Ye, “Study on sugar profile of rice during ageing by capillary electrophoresis with electrochemical detection”, Food Chemistry, vol. 86, no 1, p. 131-136, juin 2004.