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All Journal Advance Sustainable Science, Engineering and Technology (ASSET)
Mizuki Aoe
Kagawa University
Chemistry Computer Science & IT Control & Systems Engineering Electrical & Electronics Engineering Industrial & Manufacturing Engineering

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Structural and Electronic Characterization of Hexose Crystals: Insights into Crystal Packing and Hydrogen-Bonding Based on Crystal Density and Molecular Orbital Analysis Tomoko Takashita; Ryunosuke Takata; Mizuki Aoe; Kei Takeshita; Tomohiko Ishii
Advance Sustainable Science Engineering and Technology Vol. 8 No. 4 (2026): August-October
Publisher : Science and Technology Research Centre Universitas PGRI Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26877/asset.v8i4.2712

Abstract

Rare sugars are monosaccharides and their derivatives that occur only in trace amounts in nature, with diverse applications anticipated in food, medicine, and agriculture. In recent years, their structural diversity has attracted increasing attention for potential applications in materials science. Although all hexoses share the same chemical formula (C₆H₁₂O₆), differences in OH group orientation can significantly alter density, crystal packing, and hydrogen bonding patterns. In this study, thirteen hexoses were analyzed to evaluate the relationship between OH group orientation and crystal density, and to quantitatively assess hydrogen bond strength using Bond Overlap Populations (BOP) calculated via the DV-Xα method. The crystal densities ranged from 1.55 to 1.68 g cm⁻³, and the BOP values typically fell within the 10⁻²-electron range, indicating moderate hydrogen bond interactions. These findings quantitatively demonstrate how subtle stereochemical variations govern crystal structures and intermolecular interactions, providing fundamental insights for designing sugar based functional materials.
Electronic Structure–Property Relationships in Ketohexoses: Implications for Crystal Engineering and Functional Rare Sugar Materials Ryunosuke Takata; Tomoko Takashita; Mizuki Aoe; Kei Takeshita; Tomohiko Ishii
Advance Sustainable Science Engineering and Technology Vol. 8 No. 4 (2026): August-October
Publisher : Science and Technology Research Centre Universitas PGRI Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26877/asset.v8i4.2990

Abstract

Rare sugars have garnered significant attention owing to their beneficial biological activities and their potential applications in sustainable materials, agriculture, and medicine. However, despite extensive crystallographic and hydrogen-bonding studies, the electronic factors governing their molecular stability and crystal packing are still not fully understood. In this study, the DV-Xα molecular orbital method was employed  to systematically analyze intramolecular charge distribution in ketohexoses, comparing D-chiral and D,L-racemic forms. The results reveal a clear distinction between two types of electronic behavior: (i) electronically stable sites (C2 and C5), where charge variation remains minimal (typically < 1 %), and (ii) adaptive sites (C3, C4, and C6), where charge distribution exhibits significant responsiveness to molecular environment. This finding provides a new electronic-structure-based framework that explains how localized charge stability and flexibility cooperatively govern crystal packing and intermolecular interactions, particularly hydrogen bonding. Even subtle variations in charge (< 1 %) were found to be chemically meaningful, as they systematically influence interaction patterns across different ketohexoses. These insights go beyond conventional structural analyses by establishing a direct link between intramolecular electronic structure and macroscopic material behavior. The present approach offers a foundation for rational design and functionalization of rare sugars in applications such as crystal engineering, pharmaceuticals, and sustainable agrochemical materials.
Electronic Structure–Driven Hydrogen-Bond Site Selectivity in Ketohexose Crystals: DV-Xα Calculations and Full Interaction Maps Mizuki Aoe; Tomoko Takasita; Ryunosuke Takata; Kei Takeshita; Tomohiko Ishii
Advance Sustainable Science Engineering and Technology Vol. 8 No. 4 (2026): August-October
Publisher : Science and Technology Research Centre Universitas PGRI Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26877/asset.v8i4.2994

Abstract

Rare sugars are monosaccharides and their derivatives that are found in very small amounts in nature. Single crystals of sugars selectively adopt specific hydrogen-bonding motifs from the vast number of possible patterns derived from their molecular structures. However, the principles governing this selection remain unresolved crystallography. In this study, we investigate the origin of site selectivity in ketohexose crystals using molecular orbital calculations (DV-Xα method) combined with Full Interaction Maps (FIMs) analysis. Bond overlap population values (~10⁻²) were used to quantify hydrogen-bond strength. The results show that dominant hydrogen-bonding sites are consistently identified as O2 in fructose- and allulose-type compounds, O3 in sorbose-type compounds, O3–O4 in D-tagatose, and O2–O5 in 1-deoxy-D-tagatose. These sites correspond to regions predicted by FIMs as favorable for hydrogen bonding.　These findings demonstrate that hydrogen-bond site selectivity is governed by intrinsic electronic structure and provide a framework for predicting intermolecular interactions in molecular crystals.
Co-Authors Kei Takeshita Ryunosuke Takata Tomohiko ISHII Tomoko Takashita Tomoko Takasita