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In-Depth Theoretical Investigations of Borazine's Aromaticity: Tailoring Electron Delocalization through Substituent Effects.
Molecules
October 2024
Faculty of Chemistry and Chemical Engineering, Department of Chemistry, Babeș-Bolyai University, 1 M. Kogalniceanu Street, 400084 Cluj-Napoca, Romania.
The current study investigates the influence of several R substituents (e.g., Me, SiH, F, Cl, Br, OH, NH, etc.
View Article and Find Full Text PDFThe Effect of Hyperconjugation and Hydrogen Bonding on the Conformers of Methylated Monosaccharides.
Chemistry
December 2024
Department of Chemistry, University of Alberta, 11227 Saskatchewan Dr NW, T6G 2G2, Edmonton, AB, Canada.
The conformational landscapes of four 1-O-methylated monosaccharides-methyl α-glucose, methyl β-glucose, methyl α-galactose, and methyl β-galactose-were characterized using jet-cooled broadband rotational spectroscopy, supported by density functional theory calculations. A newly designed, simple pulsed nozzle assembly was used to introduce the sugar samples into a jet expansion without thermal degradation, eliminating the need for a complex and expensive laser ablation system. Ten conformers were experimentally identified by assigning their rotational spectra, and the intricate methyl internal rotation splittings were analysed.
View Article and Find Full Text PDFTheoretical Insights into Regulation of Red/Blue-Shifting Hydrogen Bonds Through Cooperativity with Regium Bonds.
J Phys Chem A
August 2024
College of Chemical Engineering and Safety Engineering, Shandong University of Aeronautics, Binzhou, Shandong 256600, China.
To deeply understand the characteristics and regulation of red/blue-shifting hydrogen bonds (HBs), a theoretical investigation was conducted to explore the cooperativity between regium bonds and HBs in the complexes of Y···MCN···HCX (M = Cu, Ag, Au; Y = HO, HCN, NH; X = F, Cl). When MCN formed a hydrogen bonding dimer with CHF or CHCl, the blue shift of C-H vibration frequency (C-H) decreases as the following sequence Au > Cu > Ag, and the red shift decreases following the order Ag > Cu > Au. Upon the formation of ternary complexes, the presence of regium bonding interactions exerts a positive synergistic effect, resulting in the strengthening of the HBs.
View Article and Find Full Text PDFWhat Determines the Lewis Acidity of a Bismuthane? Towards Bi-Based FLPs.
Chemistry
October 2024
Institut für Chemie, Humboldt-Universität zu Berlin, Brook-Taylor-Straße 2, 12489, Berlin, Germany.
Aiming at intramolecular frustrated Lewis pairs (FLPs) based on soft Lewis acidic bismuth centers, a phosphine function was combined with a dichloridobismuthane unit on a phenylene backbone utilizing a scrambling approach. The reaction between two equivalents of BiCl and (o-(PhP)CH)Bi yielded (o-(PhP)CH)BiCl(THF), the structure of which indicated BiP interactions and thus a pronounced Lewis acidity at the bismuth center that was confirmed by the Gutmann-Beckett method. However, the system turned out to be insufficient to be utilized for FLP reactivity.
View Article and Find Full Text PDFSystematic Study of Different Types of Interactions in α-, β- and γ-Cyclodextrin: Quantum Chemical Investigation.
Molecules
May 2024
HUN-REN Wigner Research Centre for Physics, Konkoly Thege M. út 29-33, H-1121 Budapest, Hungary.
In this work, comprehensive ab initio quantum chemical calculations using the DFT level of theory were performed to characterize the stabilization interactions (H-bonding and hyperconjugation effects) of two stable symmetrical conformations of α-, β-, and γ-cyclodextrins (CDs). For this purpose, we analyzed the electron density using "Atom in molecules" (AIM), "Natural Bond Orbital" (NBO), and energy decomposition method (CECA) in 3D and in Hilbert space. We also calculated the H-bond lengths and OH vibrational frequencies.
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