Real space electron delocalization, resonance, and aromaticity in chemistry

Autor: Leonard Reuter, Arne Lüchow

Publikováno v: Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)

The concept of delocalization, resonance and aromaticity are commonly discussed within electronic structure frameworks relying on specific wave function expansions. Here the authors propose a redefinition of these concepts from first-principles by in

Externí odkaz: https://doaj.org/article/9346eb059dcc47c48c1ab6fb1c47fbfe

Toward Compact Selected Configuration Interaction Wave Functions with Quantum Monte Carlo─A Case Study of C2

Autor: Jil Ludovicy, Robin Dahl, Arne Lüchow

Publikováno v: Journal of Chemical Theory and Computation. 19:2792-2803

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6ae64ea60da77d0e6926cec3b6a56df1
https://doi.org/10.1021/acs.jctc.2c01229

Equilibrium Structure in the Presence of Methyl Internal Rotation: Microwave Spectroscopy and Quantum Chemistry Study of the Two Conformers of 2-Acetylfuran

Autor: Arne Lüchow, Jean Demaison, Christina Dindić, Natalja Vogt, Ha Vinh Lam Nguyen

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, 2021, 125 (23), pp.4986-4997. ⟨10.1021/acs.jpca.1c01733⟩
Journal of Physical Chemistry A, American Chemical Society, 2021, 125 (23), pp.4986-4997. ⟨10.1021/acs.jpca.1c01733⟩

International audience; For 2-acetylfuran, quantum chemistry predicted and proton magnetic resonance study reported two conformers, anti and syn, differing in the position of the carbonyl group with respect to the O1–C2 bond of the furan ring. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f6df5cf7dc45b6ae10dc36bdc64491e
https://doi.org/10.1021/acs.jpca.1c01733

Determination of the semiexperimental equilibrium structure of 2-acetylthiophene in the presence of methyl internal rotation and substituent effects compared to thiophene

Autor: Christina Dindić, Jil Ludovicy, Vladimir Terzi, Arne Lüchow, Natalja Vogt, Jean Demaison, Ha Vinh Lam Nguyen

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2022, 24, pp.3804-3815. ⟨10.1039/D1CP04478H⟩

International audience; The microwave spectra of thiophene and 2-acetylthiophene were recorded in the frequency range from 2 to 40 GHz using two molecular jet Fourier transform microwave spectrometers. For 2-acetylthiophene, two conformers with a syn

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cd231be9e481819c926a38680cbb761
https://hal.archives-ouvertes.fr/hal-03592004/document

Real Space Delocalization, Resonance and Aromaticity

Autor: Arne Lüchow, Leonard Reuter

When chemists want to explain a molecule’s stability and reactivity, they often refer to the concepts of delocalization, resonance, and aromaticity. Resonance is commonly discussed within the electronic structure framework of valence bond theory as

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bde5118b4939129f39a4fefbcc9ae0fc
https://doi.org/10.26434/chemrxiv.13274930