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Analysis of MO ground states of benzenoid hydrocarbons in terms of BORT resonance structures


Šimek, Višnja; Živković, Tomislav P.
Analysis of MO ground states of benzenoid hydrocarbons in terms of BORT resonance structures // Croatica chemica acta, 70 (1997), 3; 757-775 (međunarodna recenzija, članak, znanstveni)


Naslov
Analysis of MO ground states of benzenoid hydrocarbons in terms of BORT resonance structures

Autori
Šimek, Višnja ; Živković, Tomislav P.

Izvornik
Croatica chemica acta (0011-1643) 70 (1997), 3; 757-775

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Sažetak
In order to determine the most important resonance structures in the description of benzenoid hydrocarbons, Hückel and Pariser-Parr-Pople ground states of all such hydrocarbons with up to five benzene rings were analyzed in terms of BORT resonance structures. Due to the exponential increase of the number of resonance structures with the size of benzenoid molecule, we used an approximate optimization procedure based on the greedy algorithm. The analysis of cumulative contributions of various sequences of resonance structures to the MO ground states of the considered benzenoids reveals that, besides the Kekulé structures, Claus structures are also very important in the description of these systems. The relative importance of Claus structures can be attributed to the local benzene-like character of these p-electron systems, and to the fact that benzene ground state is exactly represented as a linear combination of the two Kekulé and one Claus structures. The relative importance of other types of structures is generally much smaller. The real contribution of these other structures is somewhat obscured due to their large number and nonorthogonality.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
00980605

Ustanove
Institut "Ruđer Bošković", Zagreb

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus