Pregled bibliografske jedinice broj: 1947
Theoretical Model Calculations of the Proton Affinities of Aminoalkanes, Aniline and Pyridine
Theoretical Model Calculations of the Proton Affinities of Aminoalkanes, Aniline and Pyridine // Journal of physical chemistry, 100 (1996), 23; 9698-9702 doi:10.1021/jp960257c (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 1947 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Theoretical Model Calculations of the Proton Affinities of Aminoalkanes, Aniline and Pyridine
Autori
Hillebrand, C. ; Klessinger, Martin ; Eckert-Maksić, Mirjana ; Maksić, Zvonimir B.
Izvornik
Journal of physical chemistry (0022-3654) 100
(1996), 23;
9698-9702
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Gaussian-2 theory ; Chemistry ; Site
Sažetak
It is shown that the MP2(fc)/6-311 + G**//HF/6-31G*+ZPE(HF/6-31G*) theoretical model reproduces very well the experimental proton affinities (PAs) of aminoalkanes and of some of their fluoro derivatives as well as the PAs of aniline and pyridine. In all molecules considered the nitrogen is most susceptible to proton attack. PA values of amino derivatives including aniline are shown to be linearly dependent on the nitrogen lone-pair s character. Increments I(X)(alpha) are derived for the amino group and the pyridine nitrogen, which extend the set of substituent increments derived previously for an additive estimation of PA values of polysubstituted benzenes.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Institut "Ruđer Bošković", Zagreb
Citiraj ovu publikaciju:
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
