Results 161 to 170 of about 46,736 (253)

On Oxalyl Halide Isothiocyanates Part II: Decarbonylation and Reactivity Studies

European Journal of Inorganic Chemistry, EarlyView.
Thermal decarbonylation of oxalyl halide isothiocyanates affords the respective carbonyl halide isothiocyanates as liquids. Crystals grown from melt allowed the elucidation of their crystal structures. Spectroscopic signatures (IR, Raman, NMR) are presented alongside reactivity studies. The reaction of oxalyl halide isothiocyanate, X(CO)2NCS (X = Cl (1)
Sven Ringelband, Frank Tambornino
wiley   +1 more source

Nearest-Neighbor Effects in Short Unfolded Peptides: An Assessment of Molecular Dynamics Force Fields. [PDF]

J Chem Inf Model
Suresh A, Schweitzer-Stenner R, Urbanc B.   +2 more
europepmc   +1 more source

Planarized and Twisted Intramolecular Charge Transfer: Small Geometric, Huge Photophysical Changes

European Journal of Organic Chemistry, EarlyView.
Molecular motion governs excited state relaxation in aminobenzonitrile donor–acceptor systems. Small structural modifications control single and dual rotations and enable distinct relaxation pathways. Fluorescence spectroscopy, Lippert–Mataga analysis, and theoretical calculations identify multiple excited states, including a dual‐emitting planarized ...
Zoe Nonie Scheller, David Liese, Gebhard Haberhauer   +2 more
wiley   +1 more source

Experimental and DFT studies on the regioselective methanolysis of 5-azido-9-oxabicyclo[6.1.0]nonan-4-yl 4-nitrobenzoate isomers. [PDF]

Beilstein J Org Chem
Polat İ, Eşsiz S, Salamci E.
europepmc   +1 more source

Spirobifluorene fusion in multiple resonance frameworks enables efficient pure‐red OLEDs with narrowband emission and suppressed efficiency roll‐off

FlexMat, EarlyView.
An orthogonal spirobifluorene‐fusion strategy is introduced for B/N/O‐alternated MR frameworks, enabling improved kRISC (5.46 × 103 s−1), high ΦPL (97%), and narrow‐band pure‐red emission. Vacuum‐evaporated OLEDs incorporating this emitter achieve an EQEmax >40% (FWHM = 36 nm) and exhibit exceptionally low efficiency roll‐off at high luminance ...
Yan‐Yun Jing, Han Wu, Xiaoling Xu, Sijie Xian, Jingsheng Miao, Xiaojun Yin, Chuluo Yang, Xiaosong Cao   +7 more
wiley   +1 more source

Conformational bifurcation drives dual transport regimes in molecular junctions: Unsupervised machine learning insights. [PDF]

Smart Mol
Chen Y, Bâldea I, Koren E, Xie Z.
europepmc   +1 more source

Heteroatom location‐ and orientation mode‐dependent reverse intersystem crossing rate in multiple resonance emitters

FlexMat, EarlyView.
By constructing two pairs of isomers with different heteroatom anchoring positions, the relationship between heteroatom location and orientation mode and reverse intersystem crossing rate constant (kRISC) in multiple resonance (MR) emitters is systematically investigated.
Tingting Huang, Yincai Xu, Yupei Qu, Xinliang Cai, Jinbei Wei, Yue Wang   +5 more
wiley   +1 more source

A programmable bifunctional flavoenzyme for direct amine-to-ester conversion. [PDF]

Sci Adv
Wu Y, Song W, Wei W, Liu L, Wu J.
europepmc   +1 more source

Carbonyl lock enables multi‐resonant organoboron framework with substantially enhanced spin‐flip and reduced emission bandwidth

FlexMat, EarlyView.
Integrating carbonyl lock onto multi‐resonant organoboron emitters is found to go beyond conventional bridge unit. It can not only suppress the molecular relaxation as conventional bridge, but also substantially affect electronic engineering via carbonyl integration, activating multiple up‐conversion channels, thus leading to an accelerated spin‐flip ...
Tingfeng Chen, Xin Xiong, Rajat Walia, Xiaochun Fan, Wei Liu, Xiankai Chen, Jia Yu, Kai Wang   +7 more
wiley   +1 more source

Computational design of 6-substituted phenalenone fluorophores: Impact of electron-donating groups. [PDF]

J Fluoresc
Agin Z, Irmak NE.
europepmc   +1 more source