DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Standard

DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole. / Radula-Janik, Klaudia; Kupka, Teobald; Ejsmont, Krzysztof; Daszkiewicz, Zdzisław; Sauer, Stephan P. A.

I: Structural Chemistry, Bind 27, Nr. 1, 2016, s. 199-207.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Radula-Janik, K, Kupka, T, Ejsmont, K, Daszkiewicz, Z & Sauer, SPA 2016, 'DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole', Structural Chemistry, bind 27, nr. 1, s. 199-207. https://doi.org/10.1007/s11224-015-0711-8

APA

Radula-Janik, K., Kupka, T., Ejsmont, K., Daszkiewicz, Z., & Sauer, S. P. A. (2016). DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole. Structural Chemistry, 27(1), 199-207. https://doi.org/10.1007/s11224-015-0711-8

Vancouver

Radula-Janik K, Kupka T, Ejsmont K, Daszkiewicz Z, Sauer SPA. DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole. Structural Chemistry. 2016;27(1):199-207. https://doi.org/10.1007/s11224-015-0711-8

Author

Radula-Janik, Klaudia ; Kupka, Teobald ; Ejsmont, Krzysztof ; Daszkiewicz, Zdzisław ; Sauer, Stephan P. A. / DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole. I: Structural Chemistry. 2016 ; Bind 27, Nr. 1. s. 199-207.

Bibtex

@article{be47c5f8109148e3b530d3611330d87a,
title = "DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole",
abstract = "The first report on crystal and molecular structure of 3,6-diiodo-9-ethyl-9H-carbazole is presented. Experimental room-temperature X-ray and 13C chemical shift studies were supported by advanced theoretical calculations using density functional theory (DFT). The 13C nuclear magnetic shieldings were predicted at the non-relativistic and relativistic level of theory using the zeroth-order regular approximation (ZORA). Theoretical relativistic calculations of chemical shifts of carbons C3 and C6, directly bonded to iodine atoms, produced a reasonable agreement with experiment (initial deviation from experiment of 44.3 dropped to 4.25 ppm). The changes in ring aromatic character via simple harmonic oscillator model of aromaticity (HOMA) and the nucleus independent chemical shift indexes (NICS) calculations were estimated. A good linear correlation between experimental and theoretically predicted structural and NMR parameters was observed.",
keywords = "Faculty of Science, ZORA, NMR; chemical shift, DFT calculations, Relativistic Effects, computational chemistry, Quantum Chemistry, NMR spectrocopy, carbazole",
author = "Klaudia Radula-Janik and Teobald Kupka and Krzysztof Ejsmont and Zdzis{\l}aw Daszkiewicz and Sauer, {Stephan P. A.}",
year = "2016",
doi = "10.1007/s11224-015-0711-8",
language = "English",
volume = "27",
pages = "199--207",
journal = "Structural Chemistry",
issn = "1040-0400",
publisher = "Springer",
number = "1",

}

RIS

TY - JOUR

T1 - DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole

AU - Radula-Janik, Klaudia

AU - Kupka, Teobald

AU - Ejsmont, Krzysztof

AU - Daszkiewicz, Zdzisław

AU - Sauer, Stephan P. A.

PY - 2016

Y1 - 2016

N2 - The first report on crystal and molecular structure of 3,6-diiodo-9-ethyl-9H-carbazole is presented. Experimental room-temperature X-ray and 13C chemical shift studies were supported by advanced theoretical calculations using density functional theory (DFT). The 13C nuclear magnetic shieldings were predicted at the non-relativistic and relativistic level of theory using the zeroth-order regular approximation (ZORA). Theoretical relativistic calculations of chemical shifts of carbons C3 and C6, directly bonded to iodine atoms, produced a reasonable agreement with experiment (initial deviation from experiment of 44.3 dropped to 4.25 ppm). The changes in ring aromatic character via simple harmonic oscillator model of aromaticity (HOMA) and the nucleus independent chemical shift indexes (NICS) calculations were estimated. A good linear correlation between experimental and theoretically predicted structural and NMR parameters was observed.

AB - The first report on crystal and molecular structure of 3,6-diiodo-9-ethyl-9H-carbazole is presented. Experimental room-temperature X-ray and 13C chemical shift studies were supported by advanced theoretical calculations using density functional theory (DFT). The 13C nuclear magnetic shieldings were predicted at the non-relativistic and relativistic level of theory using the zeroth-order regular approximation (ZORA). Theoretical relativistic calculations of chemical shifts of carbons C3 and C6, directly bonded to iodine atoms, produced a reasonable agreement with experiment (initial deviation from experiment of 44.3 dropped to 4.25 ppm). The changes in ring aromatic character via simple harmonic oscillator model of aromaticity (HOMA) and the nucleus independent chemical shift indexes (NICS) calculations were estimated. A good linear correlation between experimental and theoretically predicted structural and NMR parameters was observed.

KW - Faculty of Science

KW - ZORA

KW - NMR; chemical shift

KW - DFT calculations

KW - Relativistic Effects

KW - computational chemistry

KW - Quantum Chemistry

KW - NMR spectrocopy

KW - carbazole

U2 - 10.1007/s11224-015-0711-8

DO - 10.1007/s11224-015-0711-8

M3 - Journal article

VL - 27

SP - 199

EP - 207

JO - Structural Chemistry

JF - Structural Chemistry

SN - 1040-0400

IS - 1

ER -

ID: 138206466