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. The 13C nuclear magnetic shieldings were predicted at the non-relativistic and relativistic level of theory using the zeroth-order regular approximation. 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 were estimated via a simple harmonic oscillator model of aromaticity and nucleus-independent chemical shift index calculations. A good linear correlation between experimental and theoretically predicted structural and NMR parameters was observed.
Highlights
Carbazoles are very interesting heterocyclic derivatives of the aromatic hydrocarbon phenanthrene
The changes in ring aromatic character were estimated via a simple harmonic oscillator model of aromaticity and nucleus-independent chemical shift index calculations
Carbazole derivatives are precursors of materials used in electronics and photonics [2,3,4,5]
Summary
Carbazoles are very interesting heterocyclic derivatives of the aromatic hydrocarbon phenanthrene. Carbazole derivatives are precursors of materials used in electronics and photonics [2,3,4,5]. Carbazole derivatives have very interesting photoconductivity [10] and optical [11] properties Due to their fluorescent ability, carbazoles are used for the production of light emitting diodes (OLEDs) [12, 13] and sensors [14,15,16,17]. For these reasons, there is a constant search for new carbazole derivatives as potential substrates for new materials with promising optoelectronic properties
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