Condensation of a porphyrin-2,3-dione with a 1,2-diaminoarenediyne affords a [small beta]-extended porphyrinic-enediyne: upon thermal Bergman cyclization the quinoxaline spacer positioned between the macrocycle and the enediyne prevents tandem radical cyclization to a picenoporphyrin.
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http://dx.doi.org/10.1039/b312001e | DOI Listing |
Chem Sci
December 2024
Department of Chemistry, Indiana University Bloomington IN 47405 USA
Beilstein J Org Chem
August 2024
Graduate Faculty of Interdisciplinary Research, University of Yamanashi, 4-4-37 Takeda, Kofu 400-8510, Japan.
Isocyanide is a promising synthetic reagent not only as a one-carbon homologation reagent but also as a nitrogen source for nitrogen-containing molecules. Because of their isoelectronic structure with carbon monoxide, isocyanides also react with nucleophiles, electrophiles, carbon radicals, and transition metal reagents, and are widely used in organic synthesis. On the other hand, the use of isocyanides in reactions with heteroatom radicals is limited.
View Article and Find Full Text PDFInt J Mol Sci
August 2024
HQS Quantum Simulations GmbH, Rintheimer Straße 23, 76131 Karlsruhe, Germany.
In this work, we propose a multi-level protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged Elastic Band (NEB) method driven by a cheap electronic structure method. Forces recalculated at the more accurate electronic structure theory for a set of points on the path are fitted with a machine learning technique (in our case symmetric gradient domain machine learning or sGDML) to produce a semi-local reactive potential energy surface (PES), embracing reactants, products and transition state (TS) regions.
View Article and Find Full Text PDFACS Appl Mater Interfaces
August 2024
Department of Chemistry, Graduate School of Science, Tohoku University, 6-3 Aza-Aoba, Aramaki, Sendai 980-8578, Japan.
Porous materials synthesized through bottom-up approaches, such as metal-organic frameworks and covalent organic frameworks, have attracted attention owing to their design flexibility for functional materials. However, achieving the chemical and thermal stability of these materials for various applications is challenging considering the reversible coordination bonds and irreversible covalent bonds in their frameworks. Thus, ordered carbonaceous frameworks (OCFs) emerge as a promising class of bottom-up materials with good periodicity, thermal and chemical stability, and electrical conductivity.
View Article and Find Full Text PDFJACS Au
July 2024
ERATO Maeda Artificial Intelligence in Chemical Reaction Design and Discovery Project, JST, Sapporo 060-0810, Hokkaido, Japan.
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