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Pregled bibliografske jedinice broj: 542189

Applying the conjugated circuits method to Clar structures of [n]phenylenes for determining resonance energies

Randić, Milan; Balaban, Alexandru T.; Plavšić, Dejan
Applying the conjugated circuits method to Clar structures of [n]phenylenes for determining resonance energies // Physical Chemistry Chemical Physics, 13 (2011), 46; 20644-20648 doi:10.1039/C1CP22209K (međunarodna recenzija, članak, znanstveni)

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Naslov
Applying the conjugated circuits method to Clar structures of [n]phenylenes for determining resonance energies

Autori
Randić, Milan ; Balaban, Alexandru T. ; Plavšić, Dejan

Izvornik
Physical Chemistry Chemical Physics (1463-9076) 13 (2011), 46; 20644-20648

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

Ključne riječi
[n]phenylenes; conjugated circuits method; clar structure; resonance energy
([n]phenylenes; Conjugated circuits method; Clar structure; Resonance energy[n]phenylenes; conjugated circuits method; clar structure; resonance energy)

Sažetak
We consider the aromaticity of biphenylene and structurally related linear or angular [n]phenylenes for which the direct application of the model of conjugated circuits does not offer valid expressions for resonance energy and aromaticity. We located the cause of this problem as being due to Kekulé valence structures in which neighboring benzenoid rings are connected by two CC double bonds. By restricting the selection of Kekulé valence structures to those that contribute to Clar structures of such systems, we were able to show that linear and angular [n]phenylenes have approximately similar resonance energies, with angular [n]phenylenes being slightly more stable due to second order contributions arising from disjoint conjugated circuits. Expressions for resonance energies of [n]phenylenes up to n = 8 are listed and recursion expressions for higher n values are outlined.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Projekti:
098-0982929-2917 - Spektroskopija NMR i modeliranje bioaktivnih molekula (Plavšić, Dejan, MZOS ) ( CroRIS)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Dejan Plavšić (autor)

Poveznice na cjeloviti tekst rada:

doi pubs.rsc.org

Citiraj ovu publikaciju:

Randić, Milan; Balaban, Alexandru T.; Plavšić, Dejan
Applying the conjugated circuits method to Clar structures of [n]phenylenes for determining resonance energies // Physical Chemistry Chemical Physics, 13 (2011), 46; 20644-20648 doi:10.1039/C1CP22209K (međunarodna recenzija, članak, znanstveni)
Randić, M., Balaban, A. & Plavšić, D. (2011) Applying the conjugated circuits method to Clar structures of [n]phenylenes for determining resonance energies. Physical Chemistry Chemical Physics, 13 (46), 20644-20648 doi:10.1039/C1CP22209K.
@article{article, author = {Randi\'{c}, Milan and Balaban, Alexandru T. and Plav\v{s}i\'{c}, Dejan}, year = {2011}, pages = {20644-20648}, DOI = {10.1039/C1CP22209K}, keywords = {[n]phenylenes, conjugated circuits method, clar structure, resonance energy}, journal = {Physical Chemistry Chemical Physics}, doi = {10.1039/C1CP22209K}, volume = {13}, number = {46}, issn = {1463-9076}, title = {Applying the conjugated circuits method to Clar structures of [n]phenylenes for determining resonance energies}, keyword = {[n]phenylenes, conjugated circuits method, clar structure, resonance energy} }
@article{article, author = {Randi\'{c}, Milan and Balaban, Alexandru T. and Plav\v{s}i\'{c}, Dejan}, year = {2011}, pages = {20644-20648}, DOI = {10.1039/C1CP22209K}, keywords = {[n]phenylenes, Conjugated circuits method, Clar structure, Resonance energy[n]phenylenes, conjugated circuits method, clar structure, resonance energy}, journal = {Physical Chemistry Chemical Physics}, doi = {10.1039/C1CP22209K}, volume = {13}, number = {46}, issn = {1463-9076}, title = {Applying the conjugated circuits method to Clar structures of [n]phenylenes for determining resonance energies}, keyword = {[n]phenylenes, Conjugated circuits method, Clar structure, Resonance energy[n]phenylenes, conjugated circuits method, clar structure, resonance energy} }

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
  • MEDLINE

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