LAUSR

Singlet open-shell diradical nature and redox properties of conjugated carbonyls: a quantum chemical study

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0 Published in 2017 at "Theoretical Chemistry Accounts"

DOI: 10.1007/s00214-017-2061-7

Abstract: In the present work, a set of 90 conjugated carbonyls based on cyclic hydrocarbons with different ring sizes are studied by means of theoretical methods of quantum chemistry in order to analyze their singlet open-shell… read more here.

Keywords: chemistry; diradical character; singlet open; open shell ... See more keywords

Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression

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0 Published in 2020 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.0c06198

Abstract: This is a longish, theoretical paper dealing with the molecular conductance of H2 and π-stacked ethylene. At different levels of theory ranging from single-determinant to multi-reference, from open... read more here.

Keywords: diradical character; mechanical control; molecular conductance; control molecular ... See more keywords

Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length.

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1 Published in 2018 at "Nano letters"

DOI: 10.1021/acs.nanolett.8b03503

Abstract: In recent years, a considerable interest has grown in the design of molecular nanowires with an increasing conductance with length. The development of such nanowires is highly desirable because they could play an important role… read more here.

Keywords: conductance; conductance length; diradical character; increasing conductance ... See more keywords

Reversible Switching of Organic Diradical Character via Iron-Based Spin-crossover.

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0 Published in 2020 at "Journal of the American Chemical Society"

DOI: 10.1021/jacs.0c08307

Abstract: Organic diradicals are uncommon species that have been intensely studied for their unique properties and potential ap-plicability in a diverse range of innovative fields. While there is a growing class of stable and well characterized… read more here.

Keywords: diradical character; spin crossover; ttftt2; character ... See more keywords

Controlling Diradical Character of Photogenerated Colored Isomers of Phenoxyl-Imidazolyl Radical Complexes.

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1 Published in 2022 at "Journal of the American Chemical Society"

DOI: 10.1021/jacs.2c07562

Abstract: We propose a rational method for evaluating the diradical character of the photochromic phenoxyl-imidazolyl radical complex (PIC) derivatives based on their radical-radical coupling reaction rates. PIC consists of an imidazole ring, a phenoxyl ring, and… read more here.

Keywords: imidazolyl radical; ring isomer; character; phenoxyl imidazolyl ... See more keywords

Tuning the Diradical Character of Pentacene Derivatives via Non-Benzenoid Coupling Motifs

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2 Published in 2023 at "Journal of the American Chemical Society"

DOI: 10.1021/jacs.3c02027

Abstract: The development of functional organic molecules requires structures of increasing size and complexity, which are typically obtained by the covalent coupling of smaller building blocks. Herein, with the aid of high-resolution scanning tunneling microscopy/spectroscopy and… read more here.

Keywords: tuning diradical; character; diradical character; character pentacene ... See more keywords

Fine-tuning the diradical character of molecular systems via the heteroatom effect.

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0 Published in 2020 at "Chemical communications"

DOI: 10.1039/c9cc08538f

Abstract: Heteroatoms were introduced as a novel modification strategy for fine-tuning the diradical character of molecular systems. Both the diradical character and the singlet-triplet energy gaps of diketopyrrolopyrrole based phenoxyl diradicaloids decreased as the size of… read more here.

Keywords: fine tuning; molecular systems; tuning diradical; diradical character ... See more keywords

A Qualitative Measure of Diradical Character Based on Radical–Radical Coupling Reaction

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0 Published in 2021 at "Chemistry Letters"

DOI: 10.1246/cl.210267

Abstract: We propose a relationship between the diradical character and the radical–radical coupling reaction rate of the light-induced radical pair of the photochromic biimidazoles which photochemically gen... read more here.

Keywords: radical radical; radical coupling; diradical character; coupling reaction ... See more keywords

A BODIPY-Bridged Bisphenoxyl Diradicaloid: Solvent-Dependent Diradical Character and Physical Properties

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0 Published in 2019 at "Molecules"

DOI: 10.3390/molecules24081446

Abstract: We report a new boron dipyrromethene (BODIPY)-bridged bisphenoxyl diradicaloid (2), which showed closed-shell diamagnetic character in less polar solvents such as dichloromethane but open-shell diradical character with paramagnetic activity in the very polar solvent N,N-dimethylformamide.… read more here.

Keywords: bisphenoxyl diradicaloid; bodipy bridged; solvent dependent; bridged bisphenoxyl ... See more keywords