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Multireference Configuration Interaction Methods : An Application to the Valence Isomerism in Cyclobutadieno-p-benzoquinone and its Diprotonated Form


Vazdar, Mario; Eckert-Maksić, Mirjana
Multireference Configuration Interaction Methods : An Application to the Valence Isomerism in Cyclobutadieno-p-benzoquinone and its Diprotonated Form // Croatica chemica acta, 88 (2015), 4; 495-503 doi:10.5562/cca2770 (međunarodna recenzija, članak, znanstveni)


Naslov
Multireference Configuration Interaction Methods : An Application to the Valence Isomerism in Cyclobutadieno-p-benzoquinone and its Diprotonated Form

Autori
Vazdar, Mario ; Eckert-Maksić, Mirjana

Izvornik
Croatica chemica acta (0011-1643) 88 (2015), 4; 495-503

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

Ključne riječi
Multireference calculations; cylcobutadiene-p-benzoquinone; valence isomerization;

Sažetak
Multireference averaged quadratic coupled cluster (MR-AQCC) calculations for cyclobutadieno-p-benzoquinone indicate that valence bond isomers 1a and 1b can exist as distinct species. The energy barrier height for their interconversion are 4.6 and 4.5 kcal mol 1, respectively, what is by ca. 2 kcal mol-1 lower than in the parent cyclobutadiene, implying that they could perhaps exist only under extreme conditions, namely at very low temperatures. For double protonated cyclobutadieno-p-benzoquinone, the CASSCF calculations erroneously predict existence of two valence isomers, 2a and 2b, whereas the MR- AQCC calculations reveal that geometry of the double protonated species could be best described by structure 2b. This nicely illustrates the crucial role of dynamic correlation and the need for using a highly- correlated theoretical method including geometry optimization in studied molecules.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Mirjana Maksić, )

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


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