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