Thakur, Diksha Nagar, Mangey Ram Kumar, Sunil Shahnawaz, Shahnawaz Tomar, Anju Karmakar, Anirban Banik, Subrata Jou, Jwo-Huei Ghosh, Subrata
Published in
Chemistry (Weinheim an der Bergstrasse, Germany)
Considering the difficulties associated with the traditional 'trial and error' approach for a complete analysis of a giant molecular space, we took the aid of computational pathway (DFT) in screening a large space search of 780 (12×13×5) molecules to search for a host for the blue emitter. The selection process was completed in three Tiers with the...
Subaşı, Yaprak Tekin, Elif Sena Prots, Yurii Jach, Franziska Somer, Mehmet Afyon, Semih Höhn, Peter
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Chemistry (Weinheim an der Bergstrasse, Germany)
Transparent dark orange Ba[Au(N3)4]2·4H2O was synthesized by reaction of Ba(N3)2 and AuCl3 or HAuCl4 in aqueous solution. The novel barium tetraazidoaurate(III) tetrahydrate crystallizes in the monoclinic space group Cc (no. 9) with a = 1813.68(17) pm, b = 1737.95(11) pm, c = 682.04(8) pm and β = 108.849(4)°. Predominant structural features of Ba[A...
Li, Jiayao Wang, Changwei Mo, Yirong
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Chemistry (Weinheim an der Bergstrasse, Germany)
Cryptands utilize inside CH or NH groups as hydrogen bond (H-bond) donors to capture anions. Here the nature and selectivity of confined H-bonds inside cryptands were computationally analyzed with the energy decomposition scheme based on the block-localized wavefunction method (BLW-ED), aiming at an elucidation of governing factors in the binding b...
Dosso, Jacopo Prato, Maurizio
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Chemistry (Weinheim an der Bergstrasse, Germany)
Dihydrophenazines are receiving increasing attention due to applications in numerous fields of chemistry, from light emission to organo-photocatalysis. Despite this growing interest and numerous works involving the preparation of radical cations based on this scaffold, the isolation and study of the aromatic dications obtained by 2 electron oxidati...
Izumi, Saika Inoue, Keiki Nitta, Yuya Enjou, Tomoya Ami, Takahiro Oka, Kouki Tohnai, Norimitsu Minakata, Satoshi Fukushima, Takanori Ishiwari, Fumitaka
...
Published in
Chemistry (Weinheim an der Bergstrasse, Germany)
A new class of diamino-substituted π-extended phenazine compound was synthesized, and its photophysical properties were investigated. The U-shaped diaminophenazine displayed photoluminescence in solution with moderate quantum yield. The diamino aromatic compound was found applicable to the poly-condensation with formaldehyde to form Tröger's base l...
Hong, Anh N Wang, Yanxiang Chen, Yichong Yang, Huajun Kusumoputro, Emily Bu, Xianhui Feng, Pingyun
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Chemistry (Weinheim an der Bergstrasse, Germany)
A multi-stage core-expansion method is proposed here as one component of the integrative binding-site/extender/core-expansion (BEC) strategy. The conceptual deconstruction of the partitioning ligand into three editable parts draws our focus onto progressive core expansion and allows the optimization of both acetylene uptake and selectivity. The eff...
Du, Zeqian Li, Yongzhen Liu, Yihan Shi, Ting
Published in
Chemistry (Weinheim an der Bergstrasse, Germany)
Dehydratase (DH), a domain located at polyketide synthase (PKS) modules, commonly catalyzes the dehydration of β-hydroxy to an α,β-unsaturated acyl intermediate. As a unique bifunctional dehydratase, AmbDH3 (the DH domain of module 3 of the ambruticin PKS) is verified to be responsible for both dehydration and the following pyran-forming cyclizatio...
Coleman, Tom Lee, Joel Z H Kirk, Alicia M Doherty, Daniel Z Podgorski, Matthew N Pinidiya, Dilshi K Bruning, John B De Voss, James J Krenske, Elizabeth H Bell, Stephen G
...
Published in
Chemistry (Weinheim an der Bergstrasse, Germany)
The cytochrome P450 (CYP) family of heme monooxygenases catalyse the selective oxidation of C-H bonds under ambient conditions. The CYP199A4 enzyme from Rhodopseudomonas palustris catalyses aliphatic oxidation of 4-cyclohexylbenzoic acid but not the aromatic oxidation of 4-phenylbenzoic acid, due to the distinct mechanisms of aliphatic and aromatic...
Cohen, Erez Poverenov, Elena
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Chemistry (Weinheim an der Bergstrasse, Germany)
Polymer alternatives sourced from nature have attracted increasing attention for applications in medicine, cosmetics, agriculture, food, water purification, and more. Among them, chitosan is the most versatile due to its full biodegradability, exceptional biocompatibility, multipurpose bioactivity, and low toxicity. Although remarkable progress has...
Cammarata, Jose Scott, Daniel J Wolf, Robert
Published in
Chemistry (Weinheim an der Bergstrasse, Germany)
The preparation of valuable and industrially relevant organophosphorus compounds currently depends on indirect multistep procedures involving difficult-to-handle white phosphorus as a common P atom source. Herein, we report a practical and versatile method for the synthesis of a variety of monophosphorus compounds directly from the bench-stable all...
