Low-Symmetry Phthalocyanines Bearing Carboxy-Groups: Synthesis, Spectroscopic and Quantum-Chemical Characterization

被引：3

作者：

Bunin, Dmitry A. ^{[1
]}

Ndebele, Nobuhle ^{[2
]}

Martynov, Alexander G. ^{[1
]}

Mack, John ^{[2
]}

Gorbunova, Yulia G. ^{[1
,3
]}

Nyokong, Tebello ^{[2
]}

机构：

[1] Russian Acad Sci, AN Frumkin Inst Phys Chem & Electrochem, Leninsky Pr 31,Bldg 4, Moscow 119071, Russia

[2] Rhodes Univ, Inst Nanotechnol Innovat, Dept Chem, ZA-6140 Makhanda, South Africa

[3] Russian Acad Sci, NS Kurnakov Inst Gen & Inorgan Chem, Leninsky Pr 31, Moscow 119991, Russia

来源：

MOLECULES | 2022年 / 27卷 / 02期

基金：

新加坡国家研究基金会; 俄罗斯基础研究基金会;

关键词：

phthalocyanine; UV-vis spectroscopy; MCD spectroscopy; TD-DFT; MAGNETIC CIRCULAR-DICHROISM; TD-DFT CALCULATIONS; MCD SPECTROSCOPY; ZINC PHTHALOCYANINES; RATIONAL DESIGN; BASIS-SETS; DYE; PORPHYRINS; SENSITIZERS; SPECTRA;

D O I：

10.3390/molecules27020524

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The synthesis and characterization of A(3)B-type phthalocyanines, ZnPc1-4, bearing bulky 2,6-diisopropylphenoxy-groups or chlorine atoms on isoindoline units "A" and either one or two carboxylic anchors on isoindoline unit "B" are reported. A comparison of molecular modelling with the conventional time dependent-density functional theory (TD-DFT) approach and its simplified sTD-DFT approximation provides further evidence that the latter method accurately reproduces the key trends in the spectral properties, providing colossal savings in computer time for quite large molecules. This demonstrates that it is a valuable tool for guiding the rational design of new phthalocyanines for practical applications.

引用

页数：17

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