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Vibrational analysis of Ni(II) complex with 4,12-ditolyl-16,24-diphenyl-3-thiaporphyrin (SDTDPPNi(II)Cl) and its isotopic labeled (61Ni(II), -d6, and -d10) derivatives.

Autorzy

E. Podstawka

M. Fościak

Piotr J. Chmielewski

L. M. Proniewicz

Rok wydania

2007

Czasopismo

Journal of Porphyrins and Phthalocyanines

Numer woluminu

11

Strony

652-675

DOI

10.1142/S108842460700076X

Kolekcja

Naukowa

Język

Angielski

Typ publikacji

Artykuł

Streszczenie

This work presents complete vibrational analysis of a chloride complex of Ni(II) 4,12-ditolyl-16,24-diphenyl-3-thiaporphyrin (SDTDPPNi(II)Cl) and its isotopic derivatives (61Ni(II), -d6, and -d10). Five-coordinate SDTDPPNi(II)Cl, SDTDPP61Ni(II)Cl, (SDTDPP-d6)Ni(II)Cl, and (SDTDPP-d10)Ni(II)Cl were investigated by FT-IR, RR, and UV-vis methods. Geometry optimization and vibrational frequencies were calculated for STPPNi(II)Cl model molecule and its isotopically labeled analogues using Gaussian’03. Also, charge distributions (GAPT) and geometrical aromaticity indexes (Bird’s I5 and HOMA) were calculated.

Adres publiczny

https://doi.org/10.1142/S108842460700076X

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