Results 181 to 190 of about 46,521 (243)

Determination and Recovery of Spin‐States for a High‐Spin and a Spin‐Crossover Complex by Means of X‐Ray Wavefunction Refinement

Chemistry – A European Journal, EarlyView.
The determination of spin‐states by methods like Hirshfeld atom refinement is a promising development in the field of quantum crystallography. To this end, we present x‐ray wavefunction refinement as a next step in this process, identifying the spin and translating it into a physical wavefunction.
Johannes Bartusel, Daniel Brüx, Christoph Hennig, Florian Kleemiss   +3 more
wiley   +1 more source

Nanographenic bowls based on contorted hexabenzocoronene: Synthesis, structure, and supramolecular assembly with fullerene C₆₀. [PDF]

Sci Adv
Sun Y, Yang B, Jia M, Guo J, Wang Y, Hu J, Xu X, Liang Q, Dang J, Fan J, Li J, Sun H, Wei J.   +12 more
europepmc   +1 more source

Vibrational Circular Dichroism Spectra of 2,5‐Diaminoterephtalate Macrocycles Reveal Distant Vibrational Exciton Coupling

Chemistry – A European Journal, EarlyView.
The energy level diagrams for the ν(C═O) and the δ(N─H) vibrations, resulting of combining in‐phase and out‐of‐phase modes on the basis of their local symmetries, was built by applying the exciton coupling theory to a new class of chiral macrocycles, based on the 2,5‐diaminoterephthalate scaffold.
Samara Medina, Krzysztof Nowak, Marek Grzybowski, Juan Casado, Francisco J. Ramírez   +4 more
wiley   +1 more source

Three-site cycloadditions within one reaction intermediate with site-selectivity controlled by electronic and size bias. [PDF]

Nat Commun
Maitra C, Barik D, Wu TY, Yang CJ, Cheng MJ, Goddard WA, Liu RS.   +6 more
europepmc   +1 more source

Carboxylate–Probase Catalyzed Favorskii Reaction

Chemistry – A European Journal, EarlyView.
Stronger together: A combination of a carboxylate catalyst and a silylating agent generates a stronger base catalyst for a metal‐free catalytic addition of alkynes to aldehydes and ketones under chemoselective, O‐silylative conditions. The reaction is proposed to proceed via quaternary ammonium (Q+) cation – acetylide anion ion pairs, with chiral ...
Anton Bannykh, Sanna M. Stenfors, Anton Nechaev, John M. Fiskari, Petri M. Pihko   +4 more
wiley   +1 more source

Ketone displacement and migration enabled by trifunctionalization of vinyl triflates. [PDF]

Nat Commun
Wang S, Yao T, Liu Y, Li Y, Yin G.
europepmc   +1 more source

Metal‐Organic Framework‐Templated Construction of Internal Electric Field and S‐Vacancy Defect‐Engineered S‐Scheme Heterojunction for Enhanced Photocatalytic Hydrogen Evolution

EcoEnergy, EarlyView.
A Bi2S3@ZnIn2S4 heterojunction with abundant sulfur vacancies was fabricated through MOF‐templated in situ synthesis. DFT calculations and experiments confirm the presence of an internal electric field (IEF) and S‐scheme charge transfer. The optimized catalyst shows a superior H2 evolution rate of 5.13 mmol·h−1 g−1 under visible light, which is 11.7 ...
Yong Liu, Meng Liu, Yaning Li, Anyong Chen, Delong Kong, Qian Ding, Fengli Li, Hongwei Wu, Dengfeng Wang, Liqun Fan, Jie Xiong, Hailin Cong   +11 more
wiley   +1 more source

The concise bioinspired total synthesis of the 4-hydroxy-2-pyridone family of natural products. [PDF]

Chem Sci
Cruz RL, Sim KH, Chiok BN, Wuest WM.
europepmc   +1 more source

Generative Models in Inorganic Crystals Discovery and Inverse Design

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Generative inverse‐design samples from the vast inorganic crystal design space by starting from target properties such as band gap, stability, and ion transport. This Review examines the representations, generative models, and validation workflows needed to translate candidate structures into stable, potentially synthesizable materials for applications
Tao Li, Xiaolin Liu, Fei Wang, Yan Xiong, Yu Chen, Yan Zhao   +5 more
wiley   +1 more source

Breaking the blue limit of non-conjugated hydrocarbons via multiple through-space interactions. [PDF]

Natl Sci Rev
Jiang S, Deng Z, Wang X, Zhao Z, Tang BZ.   +4 more
europepmc   +1 more source