Structures, Electronic Properties, and Interactions of Cetyl Alcohol with Cetomacrogol and Water: Insights from Quantum Chemical Calculations and Experimental Investigations

Abstract

The complexes of cetyl alcohol, cetomacrogol-1000, and water were successfully synthesized. The complexes were characterized by freeze-drying scanning electron microscopy, small-angle X-ray diffraction (SAXD), and ultra-SAXD. Furthermore, structures, electronic properties (the HOMO–LUMO gap, ionization potential, electron affinity, electronegativity, hardness, softness, dipole moment, and polarizability), and Raman spectra of cetyl alcohol, cetomacrogol-1000, and their binary and ternary complexes with water were also studied using density functional theory. The calculated lengths of hydrophilic heads in the ternary complexes were in good agreement with SAXD data. The results indicated the existence of two types of interlamellar spacings between successive swollen bilayers (approximately 144 and 72 Å) when polyoxyethylene groups of cetomacrogol-1000 molecules were completely hydrated and stretched. Besides, in comparison with the monomers, the ternary complex of cetyl alcohol, cetomacrogol-1000, and water with the molecular ratio of 1:1:1 (cetyl-ceto-H2O-1 complex) had outstanding properties.

Melamine–isatin tris Schiff base as an efficient corrosion inhibitor for mild steel in 0.5 molar hydrochloric acid solution: weight loss, electrochemical and surface studies

“…The molecules were created using Gauss View 6.0 executed in the Gaussian 09 program package. 32,33 Key parameters such as the energy of the highest occupied molecular orbital ( E HOMO ) and the energy of the lowest unoccupied molecular orbital ( E LUMO ), energy gap (Δ E ) between the E LUMO and E HOMO , electronegativity ( χ ), hardness ( η ), and softness ( σ ) fraction of transferred electrons (Δ N ) were also calculated using the following formulas: 34,35 Ionization potential ( I ) = − E HOMO Electron affinity ( A ) = − E LUMO Electronegativity ( χ ) = ( I + A )/2Electronic hardness ( η ) = ( I − A )/2Chemical softness ( σ ) = 1/ η …”

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“…Trong những năm gần đây lý thuyết phiếm hàm mật độ (DFT) được sử dụng nhiều trong tính toán lượng tử nhằm dự đoán cấu trúc, độ bền và tính chất electron của các vật liệu, cluster, phức chất [7][8][9][10][11][12][13]. Phiếm hàm lai TPSSH được xây dựng bởi Tao-Perdew-Staroverov-Scuseria có sự bổ sung của 10% năng lượng trao đổi Hartree-Fock [14,15] trong lý thuyết phiếm hàm mật độ được xem là nhiều tiềm năng để sử dụng nghiên cứu trong lĩnh vực hóa sinh [12,16,17].…”