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Pregled bibliografske jedinice broj: 74673

On the Acidity of Cyclopropanaphthalenes. Gas Phase and Computational Studies


Antol, Ivana; Glasovac, Zoran; Hare, Michael; Eckert-Maksić, Mirjana; Kass, Steven
On the Acidity of Cyclopropanaphthalenes. Gas Phase and Computational Studies // International Journal of Mass Spectrometry, 222 (2003), 1; 11-26 (međunarodna recenzija, članak, znanstveni)


Naslov
On the Acidity of Cyclopropanaphthalenes. Gas Phase and Computational Studies

Autori
Antol, Ivana ; Glasovac, Zoran ; Hare, Michael ; Eckert-Maksić, Mirjana ; Kass, Steven

Izvornik
International Journal of Mass Spectrometry (1387-3806) 222 (2003), 1; 11-26

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

Ključne riječi
Aromaticity; antiaromaticity; cycloproparenes; FTMS; ab initio and DFT calculations

Sažetak
1H-Cyclopropa[b]naphthalene (3H) and 2-methylnaphthalene (6H) were deprotonated by fluoride ion in a Fourier transform mass spectrometer, and their acidities were measured via equilibrium techniques (Delta G˚ acid = 357.5 +- 2.1 (3H) and 365.2 +- 2.1 (6H) kcal mol-1, Delta H˚ acid = 365.1 +- 2.1 (3H) and 372.7 +- 2.1 (6H) kcal mol-1). These results were modeled by MP2 and BVWN5 calculations, and additional computations were carried out on benzocyclopropene (1H), toluene (2H), 1H-cyclopropa[a]naphthalene (4H), and 1-methylnaphthalene (5H). The stability of the conjugate bases of 3H and 4H are examined and their aromatic vs. antiaromatic nature is considered.

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