Stable heteroareniumions - VIII some transformations of alkylthiophenium ions and new synthesis of 2-t-butylthiophene

Беленький, Л. И.; Yakubov, A. P.

doi:10.1016/s0040-4020(01)83499-2

Cited by 25 publications

(10 citation statements)

References 7 publications

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“…63 The retrosynthetic route consists of a minimum of two well-established transformations involving a Friedel-Crafts alkylation and an acidic methyl ether cleavage, starting from commercially available 2-methoxythiophene and tert-Butyl chloride. [64][65][66]…”

Section: Confirmation Of Rl-optimized Candidates With Dftmentioning

confidence: 99%

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Law

Tripp

et al. 2021

Preprint

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Advances in the field of goal-directed molecular optimization offer the promise to find feasible candidates for even the most challenging molecular design applications. However, several obstacles remain in applying these tools to practical problems, including lengthy computational or experimental evaluation, synthesizability considerations, and a vast potential search space. As an example of a fundamental design challenge with industrial relevance, we search for novel stable radical scaffolds for an aqueous redox flow battery that simultaneously satisfy redox requirements at the anode and cathode. To meet this challenge, we develop a new open-source molecular optimization framework based on AlphaZero coupled with a fast, machine learning-derived surrogate objective trained with nearly 100,000 quantum chemistry simulations. The objective function comprises two graph neural networks: one that predicts adiabatic oxidation and reduction potentials and a second that predicts electron density and local 3D environment, previously shown to be correlated with radical persistence and stability. With no hand-coded knowledge of organic chemistry, the reinforcement learning agent finds molecule candidates that satisfy a precise combination of redox, stability, and synthesizability requirements defined at the quantum chemistry level, many of which have reasonable predicted retrosynthetic pathways. The optimized molecules show that alternative stable radical scaffolds may offer a unique profile of stability and redox potentials to enable low-cost symmetric aqueous redox flow batteries.

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Section: Confirmation Of Rl-optimized Candidates With Dftmentioning

confidence: 99%

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Law

Tripp

et al. 2021

Preprint

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“…Synthesis of tert-butyl substituted quarterthiophene (3) was achieved as shown in Scheme 4 [21][22][23]. 2-Bromo-5-tert-butylthiophene (12) was obtained by the low-temperature Friedel-Crafts alkylation of thiophene with tert-butylchloride [3,21], followed by the bromination with NBS at 5-position.…”

Section: Synthesismentioning

confidence: 99%

“…2-Bromo-5-tert-butylthiophene (12) was obtained by the low-temperature Friedel-Crafts alkylation of thiophene with tert-butylchloride [3,21], followed by the bromination with NBS at 5-position. After the Stille coupling of (12) with 2-(tributylstannyl)thiophene, the homo coupling reaction with lithium diisopropylamine and copper(II) chloride finally gave α,ω-di-tert-butyl-quaterthiophene (3).…”

Section: Synthesismentioning

confidence: 99%

Organic Semiconductors and Conductors with tert-Butyl Substituents

et al. 2012

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“…Assuming that laser firing, Rayleigh pollution and absolute tip-tilt indetermination (Pilkington 1987) problems are somewhat solved through one of the several approaches that have appeared in the literature (Baruffolo et al 1998;Belen'kii 1994Belen'kii , 1995Belen'kii , 1996Esposito et al 1998;Foy et al 1992Foy et al , 1995Lukin 1996;Ragazzoni 1995Ragazzoni , 1996ab, 1997Ragazzoni et al 1995;Ragazzoni & Rigaut 1998;Riccardi et al 1997;Rigaut & Gendron 1992;Whiteley et al 1998), one is still faced with conical anisoplanatism problem (Gardner et al 1990;Esposito et al 1996;Neymann 1996; due to the finite height of the LGS itself (Happer et al 1994). Fried & Belsher (1994) defined a diameter d 0 such that conical anisoplanatism can be neglected.…”

Section: Introductionmentioning

confidence: 99%

No Laser Guide Stars for adaptive optics in giant telescopes?

Ragazzoni

1999

Astron. Astrophys. Suppl. Ser.

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Abstract. In order to get diffraction limited imaging on large telescopes using Laser Guide Stars one needs to fire several such artificial beacons angularly displaced with respect to the science target. Such displacement scales with the diameter of the telescope. It is pointed out that when this angle exceeds some given figure it can be more efficient to use directly some off-axis Natural Guide Stars. With realistic assumptions it turns out that next generation giant telescopes could benefit from this technique and could not require any Laser Guide Star.

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Stable heteroareniumions - VIII some transformations of alkylthiophenium ions and new synthesis of 2-t-butylthiophene

Cited by 25 publications

References 7 publications

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Organic Semiconductors and Conductors with tert-Butyl Substituents

No Laser Guide Stars for adaptive optics in giant telescopes?

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