Dynamic Polarizability and Higher-Order Electric Properties of Fluorene, Carbazole, and Dibenzofuran

Autor: Klaudia Radula-Janik, Grzegorz Skrzyński, Teobald Kupka, Tadeusz Pluta

Publikováno v: Journal of Physical Chemistry A. 123(45):9753-9762

Static electric properties, from the dipole moment to the second-hyperpolarizability tensor γ, of the 3-membered, isoelectronic ring molecules, fluorene (FL), carbazole (CR), and dibenzofuran (DBF), have been calculated at various levels of approxim

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8691576a6c7f5d6741bce0929362313
https://doi.org/10.1021/acs.jpca.9b06889

Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole

Autor: Zdzisław Daszkiewicz, Krzysztof Ejsmont, Teobald Kupka, Stephan P. A. Sauer, Klaudia Radula-Janik

Publikováno v: Radula-Janik, K, Kupka, T, Ejsmont, K, Daszkiewicz, Z & Sauer, S P A 2015, ' Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9 H-carbazole ', Structural Chemistry, vol. 26, no. 4, pp. 997-1006 . https://doi.org/10.1007/s11224-014-0554-8

A combined experimental and theoretical study has been performed on 9-benzyl-3,6-diiodo-9H-carbazole. Experimental X-ray (100.0 K) and room-temperature 13C NMR studies were supported by advanced density functional theory (DFT) calculations. The non r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5869a48de920553572d0a2f439fe11cc
https://doi.org/10.1007/s11224-014-0554-8

Substituent effect of nitro group on aromaticity of carbazole rings

Autor: Teobald Kupka, Klaudia Radula-Janik, Krzysztof Ejsmont, K. Kopka

Publikováno v: Chemistry of Heterocyclic Compounds. 50(9):1244-1251

The molecular geometries of carbazole and its 17 nitro derivatives were optimized at the B3LYP/6-311++G(2d,2p) level of theory. The harmonic oscillator model of aromaticity and nucleus-independent chemical shift descriptors of π-electron delocalizat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f540dd2857e7b91fb1d0819a90b7ccff
http://link.springer.com/article/10.1007/s10593-014-1586-0

Halogen effect on structure and 13 C NMR chemical shift of 3,6-disubstituted-N -alkyl carbazoles

Autor: Krzysztof Ejsmont, Stephan P. A. Sauer, Zdzisław Daszkiewicz, Teobald Kupka, Klaudia Radula-Janik

Publikováno v: Magnetic Resonance in Chemistry. 51:630-635

Structures of selected 3,6-dihalogeno-N-alkyl carbazole derivatives were calculated at the B3LYP/6-311++G(3df,2pd) level of theory, and their 13C nuclear magnetic resonance (NMR) isotropic shieldings were predicted using density functional theory (DF

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c3a86b34d395b7d94e9c853e698cadd0
https://doi.org/10.1002/mrc.3992

Halogen effect on structure and 13C NMR chemical shift of 3,6-disubstituted-N-alkyl carbazoles

Autor: Klaudia, Radula-Janik, Teobald, Kupka, Krzysztof, Ejsmont, Zdzislaw, Daszkiewicz, Stephan P A, Sauer

Publikováno v: Magnetic resonance in chemistry : MRC. 51(10)

Structures of selected 3,6-dihalogeno-N-alkyl carbazole derivatives were calculated at the B3LYP/6-311++G(3df,2pd) level of theory, and their (13) C nuclear magnetic resonance (NMR) isotropic shieldings were predicted using density functional theory

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::2001219caae7e240040c15ace409d52f
https://pubmed.ncbi.nlm.nih.gov/23922027