In the crystal structure of the title compound, C(11)H(13)NO(2), there are strong intermolecular O-H...N hydrogen bonds which, together with weak intramolecular C-H...O hydrogen bonds, lead to the formation of infinite chains of molecules, held together by weak intermolecular C-H...O hydrogen bonds. A theoretical investigation of the hydrogen bonding, based on density functional theory (DFT) employing periodic boundary conditions, is in agreement with the experimental data. The cluster approach shows that the influence of the crystal field and of hydrogen-bond formation are responsible for the deformation of the 2-oxazoline ring, which is not planar and adopts a (4)T(3) ((C3)T(C2)) conformation.
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http://dx.doi.org/10.1107/S0108270106019238 | DOI Listing |
J Mol Model
January 2025
Escuela Superior de Física y Matemáticas, IPN S/N, Edificio 9 de la Unidad Profesional "Adolfo López Mateos", Col. Lindavista, Alc. Gustavo A. Madero, 07738, Mexico City, Mexico.
Context: "Nanostructure of graphene-reinforced with polymethyl methacrylate" (PMMA-G), and vice versa, is investigated using its molecular structure, in the present work. The PMMA-G nanostructure was constructed by bonding PMMA with graphene nanosheet in a sense to get three different configurations. Each configuration consisted of polymeric structures with three degrees of polymerization (such as monomers, dimers, and trimers polymers, respectively).
View Article and Find Full Text PDFBiopolymers
March 2025
Centro de Investigación en Química Aplicada, Saltillo, Coahuila, Mexico.
Exploring new ecological and simultaneous processes to modify wood fibers (WF) by-products is a required pathway toward circular economy and sustainability. Thus, plasma-activated water (PAW) and ultrasound (U) were employed as alternative methods to modify WF in a continuous process. Such treatments promoted the etching and cavities on the WF surface that destabilized the hydrogen bonds of the hemicellulose and lignin molecules, increasing the cellulose fraction.
View Article and Find Full Text PDFNat Commun
January 2025
CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China.
Developing active-layer systems with both high performance and mechanical robustness is a crucial step towards achieving future commercialization of flexible and stretchable organic solar cells (OSCs). Herein, we design and synthesize a series of acceptors BTA-C6, BTA-E3, BTA-E6, and BTA-E9, featuring the side chains of hexyl, and 3, 6, and 9 carbon-chain with ethyl ester end groups respectively. Benefiting from suitable phase separation and vertical phase distribution, the PM6:BTA-E3-based OSCs processed by o-xylene exhibit lower energy loss and improved charge transport characteristic and achieve a power conversion efficiency of 19.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
School of Integrated Circuits and Electronics, Beijing Institute of Technology, Beijing 100081, P. R. China.
Efficient thermal generation from solar/electric energy in transparent films remains challenging due to the limited toolbox of high-performance thermal generation materials and methods for microstructure engineering. Here, we proposed a two-step strategy to introduce hierarchical wrinkles to the MXene composite films with high transparency, leading to upgraded photo/electrothermal conversion efficiency. Specifically, the thin film contains protic acid-treated MXene layers assembled with Ag nanowires (H-MXene/Ag NWs).
View Article and Find Full Text PDFInt J Biol Macromol
January 2025
School of Veterinary Medicine, Jiangsu Co-innovation Center for Prevention and Control of Important Animal Infectious Diseases and Zoonoses, Yangzhou University, Yangzhou 225009, PR China; Joint International Research Laboratory of Agriculture and Agri-Product Safety, the Ministry of Education of China, Yangzhou University, Yangzhou, Jiangsu 225009, PR China. Electronic address:
Bacterial-infected wounds usually lead to slow wound healing due to increased inflammation, especially wounds infected by drug-resistant bacteria, which is a serious challenge in the biomedical field. Traditional antimicrobial strategies such as antibiotics lead to a significant increase in drug-resistant strains and have limited efficacy. Therefore, there is an urgent need to develop multifunctional dressings with excellent antibacterial activity and promotion of wound healing.
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