The collapse pressure at the air-water interface of monomolecular films of 1,2-distearoyl derivatives of phosphatidylcholine and digalactosyldiacylglycerol containing various proportions of the carotenoid astaxanthin was related to the composition of the monolayer. The results were analysed by using a regular-association approximation by which it is assumed that there is a stepwise formation of ABi-type associations where A and B represent the diacyl lipid and astaxanthin respectively and 1 less than or equal to i less than or equal to 6. This treatment provides an adequate description of the experimental data and permits calculation of equilibrium constants for the steps in complex-formation; each step is said to have the same equilibrium constant. The value for the collapse-surface-pressure increment associated with formation of ABi complexes was also derived. Calculated values of equilibrium constants and collapse-surface-pressure increments are greater for phosphatidylcholine/astaxanthin mixed monolayers than for digalactosyldiacylglycerol/astaxanthin mixed monolayers. These differences are discussed in terms of intermolecular interactions between components in the two systems.
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http://dx.doi.org/10.1042/bj2480877 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Chemistry, University of California, Berkeley, California 94720, United States.
Energy decomposition analysis (EDA) based on density functional theory (DFT) and self-consistent field (SCF) calculations has become widely used for understanding intermolecular interactions. This work reports a new approach to EDA for post-SCF wave functions based on closed-shell restricted second-order Mo̷ller-Plesset (MP2) together with an efficient implementation that generalizes the successful SCF-level second-generation absolutely localized molecular orbital EDA approach, ALMO-EDA-II, and improves upon MP2 ALMO-EDA-I. The new MP2 ALMO-EDA-II provides distinct energy contributions for a frozen interaction energy containing permanent electrostatics and Pauli repulsions, polarized energy-yielding induced electrostatics, dispersion-corrected energy, and the fully relaxed energy, which describes charge transfer.
View Article and Find Full Text PDFChembiochem
January 2025
Southeast University, School of Biological Science and Medical Engineering, 2 Sipailou, Xuanwu District, 210096, Nanjing, CHINA.
In recent years, antimicrobial peptides (AMPs) have emerged as a potent weapon against the growing threat of antibiotic resistance. Among AMPs, the ones containing tryptophan (W) and arginine (R) exhibit enhanced antimicrobial properties, benefiting from the unique physicochemical features of the two amino acids. Herein, we designed three hexapeptides, including WR, DWR (D-isomer), and RF, derived from the original sequence, RWWRWW-NH2 (RW).
View Article and Find Full Text PDFBeilstein J Org Chem
January 2025
College of Chemistry, Sichuan University, Chengdu 610064, China.
Orthogonal self-assembly represents a useful methodology to construct supramolecular polymers with AA- and AB-type monomers, as commonly used for covalently linked polymers. So far, the design of such monomers has relied heavily on three-dimensional macrocycles, and the use of two-dimensional shape-persistent macrocycles for this purpose remains rather rare. Here, we demonstrate a dimerization motif based on a hydrogen-bonded macrocycle that can be effectively applied to form orthogonal supramolecular polymers.
View Article and Find Full Text PDFAdv Sci (Weinh)
January 2025
Guangdong-Hong Kong Joint Laboratory for Carbon Neutrality, Jiangmen Laboratory of Carbon Science and Technology, Jiangmen, Guangdong, 529199, P. R. China.
Giant dimeric acceptors (GDAs), a sub-type of acceptor materials for organic solar cells (OSCs), have garnered much attention due to the synergistic advantages of their monomeric and polymeric acceptors, forming a well-defined molecular structure with a giant molecular weight for high efficiency and stability. In this study, for the first time, two new GDAs, DYF-V and DY2F-V are designed and synthesized for OSC operation, by connecting one vinylene linker with the mono-/di-fluorinated end group on two Y-series monomers, respectively. After fluorination, both DYF-V and DY2F-V exhibit bathochromic absorption and denser packing modes due to the stronger intramolecular charge transfer effect and torsion-free backbones.
View Article and Find Full Text PDFChemistry
January 2025
Beijing University of Posts and Telecommunications, School of Science, Beijing, CHINA.
Cofacial electron donor-acceptor dyads exhibiting through-space charge-transfer (TSCT) characteristics are widely employed in the development of optoelectronic functional materials. The flexible molecular frameworks between the electron donor and acceptor components allow dynamic modulation of electronic coupling, influenced by excited-state structural relaxation or intermolecular interactions, thereby affecting the charge-transfer (CT) dynamics and the emission properties of TSCT states. In this work, we examine the TSCT dynamic processes of two electron donor-acceptor dyads, CzPhNI and CzPhPI formed by ortho-substitution of phenyl linkage with V-shaped flexible TSCT structures using carbazole as donor and naphthalimide or phthalimide as acceptor.
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