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Pregled bibliografske jedinice broj: 81048

Syn-Sesquinorbornenyl carbocations and their boron analogues: an ab initio and DFT study


Eckert-Maksić, Mirjana; Antol, Ivana; Margetić, Davor; Glasovac, Zoran
Syn-Sesquinorbornenyl carbocations and their boron analogues: an ab initio and DFT study // Journal of the Chemical Society Perkin Transaction 2, - (2002), 12; 2057-2063 (međunarodna recenzija, članak, znanstveni)


Naslov
Syn-Sesquinorbornenyl carbocations and their boron analogues: an ab initio and DFT study

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

Izvornik
Journal of the Chemical Society Perkin Transaction 2 (1472-779X) (2002), 12; 2057-2063

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

Ključne riječi
Sesquinorbornenes

Sažetak
MP2 and DFT calculations employing 6-31G* were carried out to investigate the structure of some of the carbocations and their boron analogues embedded in the syn-sesquinorbornene framework, hitherto not observed experimentally. The calculated minimum energy structures of all species provide evidence for homoconjugative interaction between the electron deficient center(s) and the carbon?carbon double bond. The use of isodesmic reactions based upon MP2(fc)/6-31G* energies indicates that the homoconjugative stabilisation of mono- and di-cations is greater than those of the isoelectronic boron compounds. The calculated 13 C and 11 B NMR 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