期刊
MAGNETIC RESONANCE IN CHEMISTRY
卷 47, 期 11, 页码 917-924出版社
WILEY-BLACKWELL
DOI: 10.1002/mrc.2483
关键词
C-13 CPMAS; M05-2X functional; GIAO; indoles; carbazole; nitrobenzenes
资金
- Spanish MEC [CTQ2007-62113, CTQ2007-61901/BQU]
- Comuniclad Autdinoma de Madrid [ref S-0505/PPQ/0225]
Five charge-transfer complexes 1-5 derived from indoles (including a carbazole) and halogenopolynitrobenzenes (CIDNB, FDNB, CITNB) as well as their individual components have been studied in the solid state by C-13 CPMAS NMR. The stacking effects on the C-13 chemical shifts have been rationalized by means of M05-2X functional and GIAO/B3LYP/6-311++G(d,p) calculations. The results, although only semiquantitative, are very promising for studying such structures. Copyright (C) 2009 John Wiley & Sons, Ltd.
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