Light-Induced Reactions within Poly(4-vinyl pyridine)/Pyridine Gels: The 1,6-Polyazaacetylene Oligomers Formation

Autor: Evgenia Vaganova, Dror Eliaz, Ulyana Shimanovich, Gregory Leitus, Emad Aqad, Vladimir Lokshin, Vladimir Khodorkovsky

Publikováno v: Molecules, Vol 26, Iss 22, p 6925 (2021)

Cyclic 6-membered aromatic compounds such as benzene and azabenzenes (pyridine, pyridazine, and pyrazine) are known to be light-sensitive, affording, in particular, the Dewar benzene type of intermediates. Pyridine is known to provide the only Dewar

Externí odkaz: https://doaj.org/article/a6ae09408e3c45f9b7d13cd8b82d34c1

Dipole moments of conjugated donor–acceptor substituted systems: calculations vs. experiments

Autor: Vladimir Khodorkovsky, Mark Sigalov, Vladimir Lokshin, Nina Larina

Publikováno v: RSC Advances
RSC Advances, Royal Society of Chemistry, 2021, 11 (2), pp.934-945. ⟨10.1039/d0ra10182f⟩
RSC Advances, 2021, 11 (2), pp.934-945. ⟨10.1039/d0ra10182f⟩

International audience; B3LYP functional can reproduce the experimental dipole moments of conjugated organic molecules with high accuracy.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8879a7969decf231fba2f352e36c66d3
https://doi.org/10.1039/d0ra10182f

1,2,3,4-Tetrahydro-1,4,5,8-tetraazaanthracene revisited: properties and structural evidence of aromaticity loss

Autor: Vladimir Khodorkovsky, Olivier Siri, Vladimir Lokshin, Sébastien Nénon, Arnault Heynderickx

Publikováno v: Beilstein Journal of Organic Chemistry
Beilstein Journal of Organic Chemistry, Vol 15, Iss 1, Pp 2059-2068 (2019)
Beilstein Journal of Organic Chemistry, Beilstein-Institut, 2019, 15, pp.2059-2068. ⟨10.3762/bjoc.15.203⟩
Beilstein Journal of Organic Chemistry, 2019, 15, pp.2059-2068. ⟨10.3762/bjoc.15.203⟩

The synthesis and properties of 1,2,3,4-tetrahydro-1,4,5,8-tetraazaanthracene (THTAA) – a heterocycle involving both >N–H donating and =N– accepting moieties – have been reinvestigated. Unlike previously reported, THTAA is a thermally stable

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f5565ee8318abb46f827a0aa59b3141c
http://europepmc.org/articles/PMC6720741

Dipole moments of conjugated donor-acceptor substituted systems: calculations

Autor: Vladimir, Lokshin, Mark, Sigalov, Nina, Larina, Vladimir, Khodorkovsky

Publikováno v: RSC advances. 11(2)

We find that quantum mechanical calculations using B3LYP/aug-cc-pVTZ model chemistry involving anharmonic correction on simple conjugated organic compounds without rotating moieties provide the dipole moment values and molecular geometries with high

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::ee3f8ea4e89b2fa97dcd313bee905e2a
https://pubmed.ncbi.nlm.nih.gov/35423673

Hindered rotational barriers in conjugated donor–acceptor substituted systems: calculations vs. experiments

Autor: Nina Larina, Mark Sigalov, Vladimir Khodorkovsky, Vladimir Lokshin

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2020, 22 (3), pp.1214-1221. ⟨10.1039/c9cp06234c⟩
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (3), pp.1214-1221. ⟨10.1039/c9cp06234c⟩

International audience; Quantum mechanical calculations of barriers to rotation within push-pull p-conjugated molecules involving strong electron donors (D) and acceptors (A) using the generally accepted approach fail to reproduce the experimental ba

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c833f8ab018280b7b7ec717a60142af7
https://hal.science/hal-02909943