Aromaticity and planarity of zinc phthalocyanine (ZnPc) characterized by splitting of NICS(1) index

Teobald KUPKA; łukasz GAJDA; Małgorzata BRODA

Makale detayları

Aromaticity and planarity of zinc phthalocyanine (ZnPc) characterized by splitting of NICS(1) index

Yazarlar:

Teobald KUPKA | łukasz GAJDA | Małgorzata BRODA

Yayıncı:

Koray SAYIN

Dergi:

Turkish Computational and Theoretical Chemistry 2018 Vol.2 Issue 1, pp.23-30

Belge Tipi:

Makale

Yayın Tarihi:

6/2018

Belge Dili:

Türkçe

Document ID (Org No.):

2000628497

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722

Özet:

 


We report on the use of NICS(1) index of aromaticity on both sides
of zinc phthalocyanine ring subunits in the gas phase, and water solution
(modelled by polarized continuum model PCM) to characterise the global/local
planarity of the molecule. Density functional theory (DFT) combined with
selected Pople-type basis sets was suitable to differentiate the local
aromaticity of three different ring subunits on both sides of the molecule and
the calculated NICS(1) and NICS(-1) indexes of aromaticity significantly
differed in case of nonplanar ZnPc molecule in polar environment (water) with
comparison to a flat molecule in the gas phase. 


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Makale detayları

Aromaticity and planarity of zinc phthalocyanine (ZnPc) characterized by splitting of NICS(1) index

Yazarlar: Teobald KUPKA | łukasz GAJDA | Małgorzata BRODA

Yayıncı: Koray SAYIN

Dergi: Turkish Computational and Theoretical Chemistry 2018 Vol.2 Issue 1, pp.23-30

Belge Tipi: Makale

Yayın Tarihi: 6/2018

Belge Dili: Türkçe

Document ID (Org No.): 2000628497

Sıklık: Üç Yıllık

eISSN: 2602-3237

pISSN: 2587-1722

Sayı

Yazarlar:

Teobald KUPKA | łukasz GAJDA | Małgorzata BRODA

Yayıncı:

Koray SAYIN

Dergi:

Turkish Computational and Theoretical Chemistry 2018 Vol.2 Issue 1, pp.23-30

Belge Tipi:

Makale

Yayın Tarihi:

6/2018

Belge Dili:

Türkçe

Document ID (Org No.):

2000628497

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722