期刊
STRUCTURAL CHEMISTRY
卷 27, 期 1, 页码 199-207出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-015-0711-8
关键词
3,6-diiodo-9-ethyl-9H-carbazole; X-ray structure; C-13 NMR spectra; ZORA GIAO NMR calculations
资金
- European Social Fund Stypendia doktoranckie-inwestycja w kadre naukowa wojewodztwa opolskiego II
- Faculty of Chemistry, University of Opole [8/WCH/2014-S, 7/WCH/2014-S, 1/WCH/2014-S]
- Supercomputing and Networking Center ACK CYFRONET AGH in Krakow [MNiSW/SGI3700/UOpolski/061/2008]
- DCSC
- Lundbeck foundation
The first report on crystal and molecular structure of 3,6-diiodo-9-ethyl-9H-carbazole is presented. Experimental room-temperature X-ray and C-13 chemical shift studies were supported by advanced theoretical calculations using density functional theory. The C-13 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.
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