Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules
Sign Up to like & getrecommendations! Published in 2020 at "Scientific Data"
DOI: 10.1038/s41597-020-00588-x
Abstract: The stabilities of radicals play a central role in determining the thermodynamics and kinetics of many reactions in organic chemistry. In this data descriptor, we provide consistent and validated quantum chemical calculations for over 200,000… read more here.
Keywords: organic radical; quantum chemical; closed shell; chemistry ... See more keywords
Azo-oximate metal-carbonyl to metallocarboxylic acid via the intermediate Ir(III) radical congener: quest for co-ligand driven stability of open- and closed-shell complexes.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d2dt00345g
Abstract: The redox non-innocent behavior of the diaryl-azo-oxime ligand LNOH1 has been accentuated via the synthesis of metastable anion radical complexes of type trans-[Ir(LNO˙-)Cl(CO)(PPh3)2] 2 (CO is trans to azo group of the ligand) by the… read more here.
Keywords: ligand; closed shell; trans lno; shell complexes ... See more keywords
Synthesis and structural evaluation of closed-shell folded and open-shell twisted hexabenzo[5.6.7]quinarene.
Sign Up to like & getrecommendations! Published in 2023 at "Chemical communications"
DOI: 10.1039/d3cc02157b
Abstract: We describe the synthesis and characterization of hexabenzo[5.6.7]quinarene, which is composed of an anthraquinodimethane (AQD) central core that is end-capped with fluorenyl and dibenzosuberenyl groups. Due to strong intramolecular spin-spin interaction through the central AQD… read more here.
Keywords: structural evaluation; evaluation closed; synthesis structural; closed shell ... See more keywords
From Closed-Shell Edge-Extended Kekulenes to Open-Shell Carbonylated Cycloarene Diradicaloid
Sign Up to like & getrecommendations! Published in 2023 at "Chemical Science"
DOI: 10.1039/d3sc01295f
Abstract: The precise synthesis of cycloarenes remains a challenging topic in both organic chemistry and materials science due to their unique fully fused macrocyclic π-conjugated structure. Herein, a series of alkoxyl-... read more here.
Keywords: kekulenes open; edge extended; closed shell; shell edge ... See more keywords
Organic superalkalis with closed-shell structure and aromaticity
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1438678
Abstract: ABSTRACT Benzene (C6H6) and polycyclic hydrocarbons such as naphthalene (C10H8), anthracene (C14H10) and coronene (C24H12) are well known aromatic organic compounds. We study the substitution of Li replacing all H-atoms in these hydrocarbons using density… read more here.
Keywords: aromaticity; closed shell; organic superalkalis; shell structure ... See more keywords
Unprecedented intact radical anions, closed shell anions, cluster ions, and traditional cations and radical cations by LIFDI–MS
Sign Up to like & getrecommendations! Published in 2023 at "European Journal of Mass Spectrometry"
DOI: 10.1177/14690667221146079
Abstract: Liquid injection field desorption ionization (LIFDI) proves the extraordinary softness of the ionization process combined with a convenient sample supply under the exclusion of moisture and air. LIFDI–mass spectrometry (MS) is used for organometallic and… read more here.
Keywords: intact radical; radical anions; unprecedented intact; closed shell ... See more keywords
Structure and Raman Spectra of Exotic Carbon Microcrystals from Meteoritic Dust of Chelyabinsk Superbolide
Sign Up to like & getrecommendations! Published in 2022 at "Nanomaterials"
DOI: 10.3390/nano13010073
Abstract: The Chelyabinsk superbolide, the largest in XXI century, which exploded on 15 February 2013 over snowy fields of Southern Urals was a historic event not just only because of its massive scale and explosive power.… read more here.
Keywords: carbon; dust; carbon microcrystals; meteoritic dust ... See more keywords