The first OCP adducts of aluminium and gallium are reported. The complexes are supported by sterically encumbered salen ligands and reveal a selective binding to O and P, respectively. Their reactivity with diazaphosphenium Lewis acids and N-heterocyclic carbene Lewis bases is described, in addition to cycloaddition reactions with s-tetrazines.
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http://dx.doi.org/10.1039/c9dt00485h | DOI Listing |
Molecules
December 2024
Department of Biological and Chemical Sciences, The University of the West Indies, Cave Hill Campus, Wanstead P.O. Box 64, Barbados.
A computational study of X-H···Y binary hydrogen-bonded complexes was undertaken to examine the red- and blue-shifting behavior of three model X-H proton donors interacting with a series of Lewis bases: Y = NH, NCLi, NCH, NCF, CH, BF, CO, N and Ne. Two of these proton donors, FArH and FCH, have blue-shifting tendencies, while the third, FH, has red-shifting tendencies. A perturbation theory model for frequency shifts that was derived many years ago was employed to partition the predicted frequency shift into the sum of two components, one dependent on the second derivative of the interaction energy with respect to X-H displacement and the other dependent on the X-H bond length change in the binary complex.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Guizhou Provincial Engineering Technology Research Center for Chemical Drug R&D, School of Pharmacy, Guizhou Medical University, Guiyang, Guizhou 550025, P. R. China.
Traditional machine learning methods face significant challenges in predicting the properties of highly symmetric molecules. In this study, we developed a machine learning model based on graph neural networks (GNNs) to accurately and swiftly predict the thermodynamic and photochemical properties of fullerenols, such as C(OH) ( = 1 to 30). First, we established a global method for generating fullerenol isomers through isomer fingerprinting, which can generate all possible isomers or produce diverse structural types on demand.
View Article and Find Full Text PDFJ Mol Model
January 2025
INIFTA, DQT, Sucursal 4, C. C. 16, 1900, La Plata, Argentina.
Quantum mechanics has proved to be suitable for the study of molecular systems. In particular, the Born-Oppenheimer approximation enables one to separate the motions of electrons and nuclei. In the case of diatomic molecules, this approximation leads to the so-called potential-energy function that provides the interaction between the two nuclei.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Tianjin University, School of Chemical Engineering and Technology, Weijin Road, 300072, Tianjin, CHINA.
Phosphoric acid (H3PO4) doping is a widely employed strategy to facilitate anhydrous proton transport in high-temperature proton exchange membrane fuel cells (HT-PEMFCs). However, significant H3PO4 leaching during long-term operation poses critical challenges to maintaining membrane stability and proton conductivity. Herein, H3PO4 is incorporated into positively charged nanochannels of quaternized covalent organic framework membranes (QACOFMs), leveraging strong electrostatic interactions and confinement effects to achieve exceptional H3PO4 retention under hydration conditions.
View Article and Find Full Text PDFChem Sci
December 2024
Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford South Parks Road Oxford OX1 3QR UK
The reaction chemistry of an unprecedented 'inorganic cumulene' - featuring a five-atom BNBNB chain - towards C[double bond, length as m-dash]O (and related) multiple bonds is disclosed. In marked contrast to related all-carbon systems, the intrinsic polarity of the BNBNB chain (featuring electron-rich nitrogen and electron-deficient boron centres) enables metathesis chemistry with electrophilic heteroallenes such as CO and with organic carbonyl compounds. Transfer of the borylimide unit to [CO], [CS], [PP{(NDippCH)}] and [C(H)Ph] moieties generates (boryl)N[double bond, length as m-dash]C[double bond, length as m-dash]X systems (X = O, S, PP{(NDippCH)}, C(H)Ph), driven thermodynamically by B-O bond formation.
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