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Ab initio study of excited state protonation of monosubstituted benzenes


Antol, Ivana; Eckert-Maksić, Mirjana; Klessinger, Martin
Ab initio study of excited state protonation of monosubstituted benzenes // Journal of molecular structure. Theochem, 664-665 (2003), 309-317 (međunarodna recenzija, članak, znanstveni)


Naslov
Ab initio study of excited state protonation of monosubstituted benzenes

Autori
Antol, Ivana ; Eckert-Maksić, Mirjana ; Klessinger, Martin

Izvornik
Journal of molecular structure. Theochem (0166-1280) 664-665 (2003); 309-317

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

Ključne riječi
Excited state proton affinities; substituted benzenes; CASPT2-CASSCF calculations; CIS geometries

Sažetak
Vertical (PAv(B*)) and the adiabatic (PAa(B*)) proton affinities of the lowest excited pi, pi* singlet state are calculated for a series of monosubstituted benzenes Ph-X (X=CHO, (1) ; X=COCH3, (2) ; X=NO2, (3) ; X=CN, (4) ; X=NH2, (5) and X=NO, (6)) by applying CASPT2/6-31+G*//HF/6-31G* and CASPT2/6-31+G*//CIS/6-31+G* methods. Excited state proton affinities of 1, 2, 3 and 6 are found to be larger by 20 - 30 kcal/mol than in the S0 states, while PAs of 4 and 5 appear to be of the same order of magnitude in both states. Geometrical relaxation leads in most cases to a slight increase in the PA(B*) values and does not influence relative basicity ordering across the series. Results are in reasonable agreement with the experimental data obtained by ICR technique.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
0098056

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


Uključenost u ostale bibliografske baze podataka:


  • Chemical Abstracts