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Titolo:
The proton affinity of some extended pi-systems involving guanidine and cyclopropenimine subunits
Autore:
Kovacevic, B; Maksic, ZB; Vianello, R;
Indirizzi:
Rudjer Boskovic Inst, Quantum Organ Chem Grp, Zagreb 10002, Croatia RudjerBoskovic Inst Zagreb Croatia 10002 hem Grp, Zagreb 10002, Croatia Univ Zagreb, Fac Sci & Math, Zagreb 10000, Croatia Univ Zagreb Zagreb Croatia 10000 , Fac Sci & Math, Zagreb 10000, Croatia
Titolo Testata:
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
fascicolo: 6, , anno: 2001,
pagine: 886 - 891
SICI:
1472-779X(2001):6<886:TPAOSE>2.0.ZU;2-G
Fonte:
ISI
Lingua:
ENG
Soggetto:
GAS-PHASE BASICITIES; AB-INITIO; ELECTRONIC-STRUCTURE; AROMATICS; MOLECULES; SPONGES; BASES; OH;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
40
Recensione:
Indirizzi per estratti:
Indirizzo: Maksic, ZB Rudjer Boskovic Inst, Quantum Organ Chem Grp, POB 180, Zagreb 10002, Croatia Rudjer Boskovic Inst POB 180 Zagreb Croatia 10002 002, Croatia
Citazione:
B. Kovacevic et al., "The proton affinity of some extended pi-systems involving guanidine and cyclopropenimine subunits", J CHEM S P2, (6), 2001, pp. 886-891

Abstract

The proton affinity (PA) of some extended pi -electron systems with guanidine and cyclopropenimine structural motifs is explored by theoretical MP2 and HFSC models. It is shown that some of the studied molecules should exhibit higher gas-phase basicity than the Schwesinger proton sponge II, which is considered to be one of the most powerful organic superbases. The origin of the increased basicity is traced to a dramatic resonance effect triggered by the protonation. It is interesting to note that the examined compoundspossess higher PAs than their polyguanide counterparts. The reason behind this is the well-established fact that three-membered rings undergo aromatization in the conjugate acids form. The important role of substituents in determining high inherent basicities is underscored.

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Documento generato il 09/04/20 alle ore 19:43:54