Molecular complexes between pi-excedent heterocycles (indoles and carbazole) and pi-deficient polynitrobenzenes.
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.
López
Concepción
C
Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey 9, E-28040 Madrid, Spain. clopez@ccia.uned.es
Claramunt
Rosa M
RM
Pinilla
Elena
E
Torres
M Rosario
MR
Alkorta
Ibon
I
Elguero
José
J
D001665:Binding Sites; D002227:Carbazoles / Q000737:chemistry*; D006571:Heterocyclic Compounds / Q000737:chemistry; D007211:Indoles / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D009578:Nitrobenzenes / Q000737:chemistry*
D002227:Carbazoles; D006571:Heterocyclic Compounds; D007211:Indoles; D009578:Nitrobenzenes; C041514:carbazole