Conformational preferences of methanediol, dimethoxymethane, methanediamine, and fluoromethanol in the presence of solvents of diverse polarity (water, acetone, and chloroform), modeled with the polarizable continuum model, were analyzed within the framework of the Quantum Theory of Atoms in Molecules. The results indicate that the hydrogens bonded to the anomeric carbon experience the largest reorganization of electron density upon conformational change, as was obtained from previous calculations in the gas phase. When the water solvation is simulated by explicit inclusion of water molecules, the electron density reorganization involved in the cluster formation is significantly different for each conformer of methanediol. As a consequence, similar depletions of electron population are displayed by the hydrogens of hydroxyl and methylene groups in the cluster obtained for the most stable conformer of methanediol, with regard to that built for the completely antiperiplanar conformer.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp1072022 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Structure-activity relationship of small organic molecule functionalized Bi-based heterogeneous catalysts for electrocatalytic reduction of CO to formate.
J Colloid Interface Sci
January 2025
Chemical Engineering College, Inner Mongolia University of Technology, Aimin street 49 Xincheng District, Hohhot 010051 PR China; Inner Mongolia Engineering Research Center for CO2 Capture and Utilization, Aimin street 49, Xincheng District, Hohhot 010051 PR China; Key Laboratory of CO2 Resource Utilization at Universities of Inner Mongolia Autonomous Region, Aimin street 49 Xincheng District, Hohhot 010051 PR China. Electronic address:
Ligand engineering has proven to be an effective strategy for tuning and controlling the microenvironment of coordinated metal centers, highlighting the critical bridge between the activity and structural features of catalysts during electrocatalytic CO reduction reactions (eCORR). However, the limited availability of diverse organic ligands has hindered the development of novel high-performing electrocatalysts. In contrast, small organic molecules have been widely used in the fabrication of metal complexes due to their well-defined functionalities, low cost, and easy accessibility.
View Article and Find Full Text PDFSolution processable triarylamine-based polyamide for electrochromic supercapacitors and smart displays with energy reuse.
J Colloid Interface Sci
January 2025
College of Materials, Fujian Provincial Key Laboratory of Fire Retardant Materials, Xiamen Key Laboratory of Fire Retardant Materials, Xiamen University, Xiamen 361005, China. Electronic address:
Electrochromic (EC) materials based on ion insertion/desertion mechanisms provide a possibility for energy storage. Solution-processable energy storage EC polyamides have great potential for use in smart displays and EC supercapacitors. A suitable monomer structure design is particularly important for enhancing the electrochemical properties of polyamides.
View Article and Find Full Text PDFPhase regulation of Ni(OH) nanosheets induced by W doping as self-supporting electrodes for boosted water electrolysis.
J Colloid Interface Sci
January 2025
State Key Laboratory of Heavy Oil Processing, China University of Petroleum (Beijing), Changping 102249, China. Electronic address:
Developing high-performance and low-cost electrodes for hydrogen and oxygen evolution reactions (HER and OER, respectively) represents a pivotal challenge in the field of water electrolysis. Herein, W doped NiFe LDH nanosheets (NiFe-W/NF) were immobilized on nickel foam (NF) through one-step corrosion engineering, which induced the coexistence of α-Ni(OH) and β-Ni(OH). The doping of large atomic radius W influenced the growth of crystal planes of Ni(OH), promoting the formation of α-Ni(OH), which results in large layer spaces and neatly arranged nanosheets structure.
View Article and Find Full Text PDFMicroplastic types dominate the effects of bismuth oxide semi-conductor nanoparticles on their transport in saturated quartz sand.
J Hazard Mater
January 2025
College of Environmental Science and Engineering, Donghua University, Shanghai 201620, China. Electronic address:
The transport of microplastics (MPs) is of great significance due to its potential threat to subsurface systems. The copresence of MPs and semi-conductor nanoparticles is quite common in practical environments (i. e.
View Article and Find Full Text PDFDeciphering the Radial Ligand Effect of Biomimetic Amino Acid toward Stable Alkaline Oxygen Evolution.
Inorg Chem
January 2025
School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, PR China.
Mismatched electron and proton transport rates impede the manifestation of effective performance of the electrocatalytic oxygen evolution reaction (OER), thereby limiting its industrial applications. Inspired by the natural protein cluster in PS-II, different organic-inorganic hybrid electrocatalysts were synthesized via a hydrothermal method. -Toluidine (PT), benzoic acid (BA), and -aminobenzoic acid (PABA) were successfully intercalated into NiFe-LDH.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!