Molecular complexes between π‐excedent heterocycles (indoles and carbazole) and π‐deficient polynitrobenzenes | Zendy

López Concepción | Zendy; Claramunt Rosa M. | Zendy; Pinilla Elena | Zendy; Torres M. Rosario | Zendy; Alkorta Ibon | Zendy; Elguero José | Zendy

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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.

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