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11.
Emily K. Corlett Helen Blade Leslie P. Hughes Philip J. Sidebottom David Walker Richard I. Walton Steven P. Brown 《Magnetic resonance in chemistry : MRC》2020,58(11):1026-1035
Single-crystal X-ray diffraction structures of the 5-amino-2-methylpyridinium hydrogen fumarate salt have been solved at 150 and 300 K (CCDC 1952142 and 1952143). A base–acid–base–acid ring is formed through pyridinium-carboxylate and amine-carboxylate hydrogen bonds that hold together chains formed from hydrogen-bonded hydrogen fumarate ions. 1H and 13C chemical shifts as well as 14N shifts that additionally depend on the quadrupolar interaction are determined by experimental magic angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) and gauge-including projector-augmented wave (GIPAW) calculation. Two-dimensional homonuclear 1H-1H double-quantum (DQ) MAS and heteronuclear 1H-13C and 14N-1H spectra are presented. Only small differences of up to 0.1 and 0.6 ppm for 1H and 13C are observed between GIPAW calculations starting with the two structures solved at 150 and 300 K (after geometry optimisation of atomic positions, but not unit cell parameters). A comparison of GIPAW-calculated 1H chemical shifts for isolated molecules and the full crystal structures is indicative of hydrogen bonding strength. 相似文献
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AbstractModified and eco-friendly oxidation of phosphorane ylides to the corresponding vicinal tricarbonyls (VTC) using unsupported moist Oxone in dichloromethane at room temperature is described. This green oxidation protocol is simple, mild, and highly efficient to operate, and allowing a chemoselective preparation of VTC from various phosphorane ylides without tedious workup procedures of extraction/drying process in excellent yields. 相似文献
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Dr. Zhibo Liu Daniel Chao Dr. Ying Li Prof. Dr. Richard Ting Jihyoon Oh Prof. Dr. David M. Perrin 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(10):3924-3928
Organotrifluoroborates solvolyze in water at rates that vary over five orders of magnitude. The negative logarithm of the solvolytic rate constant, pk(B?F), correlates exceptionally well with the pKa of the analogous carboxylic acid (R2=0.984). This unforeseen correlation may be of predictive value for several applications including Suzuki–Miyaura cross‐coupling reactions and the design of 18F‐organotrifluoroborate radioprosthetic groups. 相似文献
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Interplay of Hole Transfer and Host–Guest Interaction in a Molecular Dyad and Triad: Ensemble and Single‐Molecule Spectroscopy and Sensing Applications 下载免费PDF全文
Dr. Xiangyang Wu Dr. Fang Liu Dr. Kym L. Wells Serena L. J. Tan Prof. Dr. Richard D. Webster Prof. Dr. Howe‐Siang Tan Prof. Dr. Dawei Zhang Prof. Dr. Bengang Xing Prof. Dr. Edwin K. L. Yeow 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(8):3387-3398
A new molecular dyad consisting of a Cy5 chromophore and ferrocene (Fc) and a triad consisting of Cy5, Fc, and β‐cyclodextrin (CD) are synthesized and their photophysical properties investigated at both the ensemble and single‐molecule levels. Hole transfer efficiency from Cy5 to Fc in the dyad is reduced upon addition of CD. This is due to an increase in the Cy5‐Fc separation (r) when the Fc is encapsulated in the macrocyclic host. On the other hand, the triad adopts either a Fc‐CD inclusion complex conformation in which hole transfer quenching of the Cy5 by Fc is minimal or a quasi‐static conformation with short r and rapid charge transfer. Single‐molecule fluorescence measurements reveal that r is lengthened when the triad molecules are deposited on a glass substrate. By combining intramolecular charge transfer and competitive supramolecular interaction, the triad acts as an efficient chemical sensor to detect different bioactive analytes such as amantadine hydrochloride and sodium lithocholate in aqueous solution and synthetic urine. 相似文献
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Orthomodular partial algebras (OMAs) can be seen as the algebraic representation of orthomodular posets. We use Greechie diagrams for the graphical representation of OMAs and investigate characterizations for the strong embeddability of a given OMA into a Boolean OMA. We present a complete list of the Greechie diagrams of OMAs up to 24 elements, and we show that there exists an infinite OMA that is generated by 4 elements. 相似文献
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