Výsledky vyhledávání - "Diana N. Tahchieva"

Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: Separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase

Autor: Dennis Gillingham, Hong Gao, Jochen Küpper, Diana N. Tahchieva, O. Anatole von Lilienfeld, Ardita Kilaj, Raghunathan Ramakrishnan, Daniel G. Bachmann, Stefan Willitsch

Publikováno v: Physical chemistry, chemical physics 22(24), 13431-13439 (2020). doi:10.1039/D0CP01396J

The Diels-Alder cycloaddition, in which a diene reacts with a dienophile to form a cyclic compound, counts among the most important tools in organic synthesis. Achieving a precise understanding of its mechanistic details on the quantum level requires

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c36a06d8dfd02788a9c265bef11994a

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Torsional Potentials of Glyoxal, Oxalyl Halides, and Their Thiocarbonyl Derivatives: Challenges for Popular Density Functional Approximations

Autor: Diana N. Tahchieva, Dirk Bakowies, O. Anatole von Lilienfeld, Raghunathan Ramakrishnan

Publikováno v: Journal of chemical theory and computation. 14(9)

The reliability of popular density functionals was studied for the description of torsional profiles of 36 molecules: glyoxal, oxalyl halides and their thiocarbonyl derivatives. HF and \textcolor{black}{eighteen} functionals of varying complexity, fr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ad8cfc3c9c3475a9dd46f833a1cee63
https://pubmed.ncbi.nlm.nih.gov/30011363

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