Pregled bibliografske jedinice broj: 74695
Acidity of the Lowest Excited States of Benzocyclopropene
Acidity of the Lowest Excited States of Benzocyclopropene // European Symposium on Organic Reactivity : Programme and Abstracts / Eckert-Maksić, Mirjana, Glasovac, Zoran ; Zrinski Irena (ur.).
Zagreb, 2001. str. 126-126 (poster, međunarodna recenzija, sažetak, znanstveni)
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Naslov
Acidity of the Lowest Excited States of Benzocyclopropene
Autori
Antol, Ivana ; Eckert-Maksić, Mirjana
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
European Symposium on Organic Reactivity : Programme and Abstracts
/ Eckert-Maksić, Mirjana, Glasovac, Zoran ; Zrinski Irena - Zagreb, 2001, 126-126
Skup
European Symposium on Organic Reactivity
Mjesto i datum
Cavtat, Hrvatska, 01.09.2001. - 06.09.2001
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
acidity; benzocyclopropene; excited states
Sažetak
Lately we have been engaged in studying acidity of small ring hydrocarbons fused to the aromatic ring. Typical example is provided by benzocyclopropene (1) for which Delta H_a = 386 +/- 3 kcal mol^-1 was determined by bracketing technique and high level ab initio calculations. In this contribution we report on the effect of electronic excitation on acidity of 1 based on results of CASPT2 calculations employing ANO-L basis set. Results show that acidity of 1 increases by 44.6 and 39.5 kcal mol^-1 on excitation to the first excited singlet and triplet valence states, respectively. Molecular and electronic structure of the lowest excited states will be discussed in some detail.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
