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Pregled bibliografske jedinice broj: 145817

Ab Initio MO and DFT Study of syn-Sesquinorbornatrienyl Dication and its Isoelectronic Boron Analogue


Antol, Ivana; Glasovac, Zoran; Eckert-Maksić, Mirjana
Ab Initio MO and DFT Study of syn-Sesquinorbornatrienyl Dication and its Isoelectronic Boron Analogue // New Journal of Chemistry, 28 (2004), 7; 880-886 (međunarodna recenzija, članak, znanstveni)


Naslov
Ab Initio MO and DFT Study of syn-Sesquinorbornatrienyl Dication and its Isoelectronic Boron Analogue

Autori
Antol, Ivana ; Glasovac, Zoran ; Eckert-Maksić, Mirjana

Izvornik
New Journal of Chemistry (1144-0546) 28 (2004), 7; 880-886

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

Sažetak
The structure of dication 3, derived by replacement of the CH2 bridges in syn-sesquinorbornatriene (5) by the +CH groups and its isoelectronic boron analogue 4 were investigated using ab initio MP2/6-31G* and density functional B3LYP/6-31G* methods. Three energy minima were found in both species, all of them exhibiting strong bishomoaromatic interaction of the electron deficient bridges with either central or peripheral double bond(s). The calculated 13C and 11B chemical shifts support this conclusion.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
0098056

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


Uključenost u ostale bibliografske baze podataka:


  • Chemical Abstracts