Although many physicochemical properties of chemically diverse nonnucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs) differ, there is a common three-dimensional feature. This shape is a rigid butterfly-like configuration which fits well into a sizable internal cavity of the allosteric area of the enzyme. The number of amino acids of the allosteric receptor sites that contribute to NNRTIs binding correlates with the degree of the butterfly-like shape. It seems that molecular rigidity of the butterfly-like shape, the drug affinity and the probability of resistance development are closely related.
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Unraveling the Mechanisms of the Formations and Transformations of Metal-Ligand Charge Transfer States in [Ru(tpy)]: Consequences of Jahn-Teller Conical Intersections and the Pseudo-Jahn-Teller Effect.
J Phys Chem A
November 2024
State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.
This work investigates Jahn-Teller conical intersections (CoIns) and the pseudo-Jahn-Teller effect on the formations and transformations of the low-lying singlet metal-ligand charge transfer (MLCT) excited states during the ultrafast evolution process of photoexcited [Ru(tpy)] (tpy = 2,2':6',2″-terpyridine). Longuet-Higgins' geometric phase analyses indicate that the potential energy surface (PES) crossing between charge transfer states MLCT and MLCT is a CoIn, originating from the change in diabatic Hamiltonian matrix elements around the CoIn. Moreover, an ⊗( + ) Jahn-Teller distortion can occur around the Franck-Condon and minimal energy CoIn (MECI) configurations, causing the molecule to distort spontaneously from the high-symmetry configuration to symmetry configurations that are close to it.
View Article and Find Full Text PDFA Meso Butterfly-Like Ce(III)-Containing Antimonotungstate with Catalytic Activity for Synthesizing Isoindolinones.
Inorg Chem
October 2024
Jiangxi Key Laboratory for Mass Spectrometry and Instrumentation, Jiangxi Province Key Laboratory of Functional Organic Polymers, East China University of Technology, Nanchang 330013, China.
Article Synopsis
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Wearable electrochemical device based on butterfly-like paper-based microfluidics for pH and Na monitoring in sweat.
Mikrochim Acta
September 2024
Department of Chemical Science and Technologies, University of Rome Tor Vergata, Via Della Ricerca Scientifica 1, 00133, Rome, Italy.
A wearable potentiometric device is reported based on an innovative butterfly-like paper-based microfluidic system, allowing for continuous monitoring of pH and Na levels in sweat during physical activity. Specifically, the use of the butterfly-like configuration avoids evaporation phenomena and memory effects, enabling precise and timely biomarker determination in sweat. Two ad hoc modified screen-printed electrodes were embedded in the butterfly-like paper-based microfluidics, and the sensing device was further integrated with a portable and miniaturized potentiostat, leveraging Bluetooth technology for efficient data transmission.
View Article and Find Full Text PDFA Pyrene-Fused Dimerized Acceptor for Ternary Organic Solar Cells with 19% Efficiency and High Thermal Stability.
Angew Chem Int Ed Engl
January 2024
Beijing Advanced Innovation Center for Soft Matter Science and Engineering & State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, 100029, P. R. China.
A pyrene-fused dimerized electron acceptor has been successfully synthesized and subsequently incorporated as the third component in ternary organic solar cells (OSCs). Diverging from the traditional dimerized acceptors with a linear configuration, this novel electron acceptor displays a distinctive "butterfly-like" structure, comprising two Y-acceptors as wings fused with a pyrene-based backbone. The extended π-conjugated backbone and the electron-donating nature of pyrene enable the new acceptor to show low solubility, elevated glass transition temperature (T ), and low-lying frontier energy levels.
View Article and Find Full Text PDFSynthesis, structures and properties of two donor-acceptor acridone-based compounds.
Acta Crystallogr C Struct Chem
October 2023
School of Chemistry and Chemical Engineering, Hubei Polytechnic University, Huangshi 435003, People's Republic of China.
Two donor-acceptor acridone-based compounds, namely, 2-{10-[4-(diphenylamino)phenyl]acridin-9-ylidene}malononitrile (TPA-AD-DCN), CHN, and 2-{10-[4-(9H-carbazol-9-yl)phenyl]acridin-9-ylidene}malononitrile (CzPh-AD-DCN), CHN, have been synthesized in high yield and their structures determined. TPA-AD-DCN and CzPh-AD-DCN crystallized in the centrosymmetric space groups P-1 and P2/c, respectively. Both molecules adopt a `butterfly-like' configuration of the common part of the structure and differences occur within the substituents on the acridine N atom.
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