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Molecular complexes between π‐excedent heterocycles (indoles and carbazole) and π‐deficient polynitrobenzenes
Author(s) -
López Concepción,
Claramunt Rosa M.,
Pinilla Elena,
Torres M. Rosario,
Alkorta Ibon,
Elguero José
Publication year - 2009
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2483
Subject(s) - chemistry , carbazole , chemical shift , stacking , solid state , stereochemistry , computational chemistry , carbon 13 nmr , crystallography , organic chemistry
Five charge‐transfer complexes 1–5 derived from indoles (including a carbazole) and halogenopolynitrobenzenes (ClDNB, FDNB, ClTNB) as well as their individual components have been studied in the solid state by 13 C CPMAS NMR. The stacking effects on the 13 C 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 © 2009 John Wiley & Sons, Ltd.