Is the Aromaticity of the Benzene Ring in the (eta6-C6H6)Cr(CO)3 Complex Larger than that of the Isolated Benzene Molecule?

Feixas, F.; Jiménez-Halla, J.; Matito, E.; Poater, J.; Sola, M.

Artykuł - szczegóły

Tytuł artykułu

Is the Aromaticity of the Benzene Ring in the (eta6-C6H6)Cr(CO)3 Complex Larger than that of the Isolated Benzene Molecule?

Autorzy

Feixas F. , Jiménez-Halla J. , Matito E. , Poater J. , Sola M.

Identyfikatory

Warianty tytułu

Języki publikacji

Abstrakty

The aromaticity of the benzene ring in the (eta6-C6H6)Cr(CO)3 complex is analyzed using several indicators of aromaticity based on different physical manifestations of this property. All indices used except NICS show that there is a clear reduction of the aromaticity of benzene upon coordination to the Cr(CO)3 complex. The particular behavior of the NICS index has been analyzed in detail and we have concluded that the reduction of the NICS value in the benzene ring of the ( 6-C6H6)Cr(CO)3 complex is not a manifestation of an increased aromaticity but is due to the ring currents generated by the electron pairs that take part in the benzene–Cr(CO)3 bonding.

Słowa kluczowe

aromaticity benzene (eta6-C6H6)Cr(CO)3 complex Nucleus-Independent Chemical Shift (NICS) Para-Delocalization Index (PDI) HarmonicOscillatorModel of Aromaticity (HOMA) Aromatic Fluctuation Index (FLU) Six Center Index (SCI) Atoms in Molecules (AIM) Theory

Wydawca

Polskie Towarzystwo Chemiczne

Czasopismo

Polish Journal of Chemistry

Rocznik

2007

Tom

Vol. 81, nr 5-6

Strony

783--797

Opis fizyczny

Bibliogr. 86 poz., rys.

Twórcy

autor

Feixas F.

autor

Jiménez-Halla J.

autor

Matito E.

autor

Poater J.

autor

Sola M.

Institut de Química Computacional and Departament de Química, Universitat de Girona, 17071 Girona, Catalonia, Spain, miquel.sola@udg.es

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Bibliografia

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