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Hydride Affinities of some Substituted Alkynes - Prediction by DFT Calculations and Rationalization by Triadic Formula


Vianello, Robert; Peran, Nena; Maksić, Zvonimir
Hydride Affinities of some Substituted Alkynes - Prediction by DFT Calculations and Rationalization by Triadic Formula // The Journal of Physical Chemistry A, 110 (2006), 47; 12870-12881 (međunarodna recenzija, članak, znanstveni)


Naslov
Hydride Affinities of some Substituted Alkynes - Prediction by DFT Calculations and Rationalization by Triadic Formula

Autori
Vianello, Robert ; Peran, Nena ; Maksić, Zvonimir

Izvornik
The Journal of Physical Chemistry A (1089-5639) 110 (2006), 47; 12870-12881

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

Ključne riječi
Hydride affinity; ethynes; triadic analysis; substituent effect; electron affinity

Sažetak
Hydride affinities (HAs) of the ethynes substituted by a wide range of different substituents are considered by using the B3LYP methodology. The computed values are in fair agreement with available experimental data, which are unfortunately scarse. The trend of changes of the HAs is rationalized by trichotomy formula. One of the important results of this analysis is a finding that similar HA values might result from completely different effects. Alternative sites of the H- attack are examined and the difference in energies relative to the most susceptible positions are interpreted. Structural features of substituted ethyne hydrides are briefly discussed.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
0098058

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
  • MEDLINE