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Pregled bibliografske jedinice broj: 151764

DFT Functional Study of the Magnetic Properties of Dehydroannulenes


Zrinski, Irena; Eckert-Maksić, Mirjana; Alkorta, I.; Elguero, J.
DFT Functional Study of the Magnetic Properties of Dehydroannulenes // Reactino Mechanisms ; Vol. VII : Book of Abstracts of the Seventh Internacional Conference on Reaction Mechanisms / Malthouse, P. ; More O'Ferrall, R.A. (ur.).
Dublin, Ireland, 2004. (poster, međunarodna recenzija, sažetak, znanstveni)


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Naslov
DFT Functional Study of the Magnetic Properties of Dehydroannulenes

Autori
Zrinski, Irena ; Eckert-Maksić, Mirjana ; Alkorta, I. ; Elguero, J.

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Reactino Mechanisms ; Vol. VII : Book of Abstracts of the Seventh Internacional Conference on Reaction Mechanisms / Malthouse, P. ; More O'Ferrall, R.A. - Dublin, Ireland, 2004

Skup
Internacional Conference on Reaction Mechanisms (7 ; 2004)

Mjesto i datum
Dublin, Irska, 04-08.07.2004

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
magnetic properties; aromatisity; DFT study; dehydroannulenes

Sažetak
In a recent study Alkorta et al. found that B3LYP/6-31G* method failed to reproduce experimentally observed 1H NMR shift by 13.2 ppm. In an attempt to understand the origin of this anormus discrepancy we recalculated magnetic properties of tridehydro(12)annulene and three additional bicyclic dehydroannulenes by variety of density functional methods and CASSCF approach.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
0098056

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Irena Zrinski Antonac (autor)

Avatar Url Mirjana Maksić (autor)


Citiraj ovu publikaciju:

Zrinski, Irena; Eckert-Maksić, Mirjana; Alkorta, I.; Elguero, J.
DFT Functional Study of the Magnetic Properties of Dehydroannulenes // Reactino Mechanisms ; Vol. VII : Book of Abstracts of the Seventh Internacional Conference on Reaction Mechanisms / Malthouse, P. ; More O'Ferrall, R.A. (ur.).
Dublin, Ireland, 2004. (poster, međunarodna recenzija, sažetak, znanstveni)
Zrinski, I., Eckert-Maksić, M., Alkorta, I. & Elguero, J. (2004) DFT Functional Study of the Magnetic Properties of Dehydroannulenes. U: Malthouse, P. & More O'Ferrall, R. (ur.)Reactino Mechanisms ; Vol. VII : Book of Abstracts of the Seventh Internacional Conference on Reaction Mechanisms.
@article{article, author = {Zrinski, Irena and Eckert-Maksi\'{c}, Mirjana and Alkorta, I. and Elguero, J.}, year = {2004}, keywords = {magnetic properties, aromatisity, DFT study, dehydroannulenes}, title = {DFT Functional Study of the Magnetic Properties of Dehydroannulenes}, keyword = {magnetic properties, aromatisity, DFT study, dehydroannulenes}, publisherplace = {Dublin, Irska} }
@article{article, author = {Zrinski, Irena and Eckert-Maksi\'{c}, Mirjana and Alkorta, I. and Elguero, J.}, year = {2004}, keywords = {magnetic properties, aromatisity, DFT study, dehydroannulenes}, title = {DFT Functional Study of the Magnetic Properties of Dehydroannulenes}, keyword = {magnetic properties, aromatisity, DFT study, dehydroannulenes}, publisherplace = {Dublin, Irska} }




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