Stabilizing cyclacene molecules

Stabilizing cyclacene Molecules

Makale detayları

Stabilizing cyclacene molecules

Yazarlar:

Stabilizing cyclacene Molecules

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2010 Vol.34 Issue 2, pp.269-276

Belge Tipi:

Makale

Yayın Tarihi:

1/2010

Belge Dili:

Türkçe

Document ID (Org No.):

2000728109

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

It is shown that introducing a single methylene group into  each trannulene ring of a cyclacene molecule compels the formation of  a non-bonded molecular orbital, NBMO, in the ring.  The union of both  trannulenes conforms to a first order perturbation change in the total  energy according to Dewar's PMO theory.  The NBMO coefficients can be  calculated then according to Coulson's pairing theorem.  The PMO  calculated new HOMO-LUMO energies of the cyclacene indicate the  relative stabilization of the singlet over the triplet state of the  cyclacene.  The results are confirmed by the DFT calculation of  differently substituted bis, methylene cyclacenes.  The same arguments  apply to the introduction of 2 (donor + acceptor) substituents, e.g.  NH2 + BH2 groups.  Stabilizing the singlet state should facilitate  the synthesis of the cyclacene.

 

It is shown that introducing a single methylene group into  each trannulene ring of a cyclacene molecule compels the formation of  a non-bonded molecular orbital, NBMO, in the ring.  The union of both  trannulenes conforms to a first order perturbation change in the total  energy according to Dewar's PMO theory.  The NBMO coefficients can be  calculated then according to Coulson's pairing theorem.  The PMO  calculated new HOMO-LUMO energies of the cyclacene indicate the  relative stabilization of the singlet over the triplet state of the  cyclacene.  The results are confirmed by the DFT calculation of  differently substituted bis, methylene cyclacenes.  The same arguments  apply to the introduction of 2 (donor + acceptor) substituents, e.g.  NH2 + BH2 groups.  Stabilizing the singlet state should facilitate  the synthesis of the cyclacene.

Makale detayları

Stabilizing cyclacene molecules

Yazarlar: Stabilizing cyclacene Molecules

Yayıncı: TUBITAK

Dergi: Turkish Journal of Chemistry 2010 Vol.34 Issue 2, pp.269-276

Belge Tipi: Makale

Yayın Tarihi: 1/2010

Belge Dili: Türkçe

Document ID (Org No.): 2000728109

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Stabilizing cyclacene Molecules

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2010 Vol.34 Issue 2, pp.269-276

Belge Tipi:

Makale

Yayın Tarihi:

1/2010

Belge Dili:

Türkçe

Document ID (Org No.):

2000728109

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527