Pregled bibliografske jedinice broj: 1949
Simple Ab Initio Model for Calculating the Absolute Proton Affinity of Aromatics
Simple Ab Initio Model for Calculating the Absolute Proton Affinity of Aromatics // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101 (1997), 40; 7446-7453 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 1949 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Simple Ab Initio Model for Calculating the Absolute Proton Affinity of Aromatics
Autori
Maksić, Zvonimir B. ; Kovačević, Borislav ; Kovaček, Damir
Izvornik
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (1089-5639) 101
(1997), 40;
7446-7453
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Ab initio model; proton affinity; aromatics
Sažetak
It is shown that st simple scaled Hartree-Fock (ScHF) model describes very well the ring proton affinity (PA) of a vast variety of polysubstituted benzenes, naphthalenes, and biphenylenes. Its utility in predicting PAs of large alternant aromatics is illustrated on pyrene and monofluoropyrenes. The calculated PAs are in accordance with the available experimental evidence providing at the same time useful complementary information. Finally, it is found that PAs in polyfluoropyrenes follow the same simple additivity rule, based on the independent substituent approximation (ISA), which was observed earlier in smaller alternant aromatic systems. The origin of the additivity property of the proton affinity is briefly discussed.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
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
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