Elucidation of the electronic structure of water-soluble quaternized meso-tetrakis(3-pyridyl)bacteriochlorin derivatives by experimental and theoretical methods-Reference-Cited by-同舟云学术

Elucidation of the electronic structure of water-soluble quaternized meso-tetrakis(3-pyridyl)bacteriochlorin derivatives by experimental and theoretical methods

Published:2018-10-18 Issue:11 Volume:22 Page:965-971
ISSN:1088-4246
Container-title:Journal of Porphyrins and Phthalocyanines
language:en
Short-container-title:J. Porphyrins Phthalocyanines

Author:

Nevonen Dustin E.¹,Makarova Elena A.²,King Alexander³,Lukyanets Evgeny A.²,Nemykin Victor N.¹

Affiliation:

1. Department of Chemistry, University of Manitoba, 144 Dysart Rd, R3T 2N2 Winnipeg, MB, Canada

2. Organic Intermediates and Dyes Institute, B. Sadovaya ¼, 123995 Moscow, Russia

3. Department of Chemistry and Biochemistry, University of Minnesota-Duluth, 1039 University Dr, Duluth, MN 55812, USA

Abstract

Three water-soluble quaternized metal-free tetra-(3-pyridyl)bacteriochlorins were synthesized and characterized by UV-vis, MCD, and NMR spectroscopy as well as elemental analysis. DFT calculations are indicative of the [Formula: see text]HOMO [Formula: see text] [Formula: see text]LUMO relationship, which correlates well with the experimentally observed by MCD spectroscopy for all bacteriochlorins “reversed” sign sequence in the Vis-NIR region. TDDFT calculations also correctly predict large splitting between the [Formula: see text] and [Formula: see text] bands as well as splitting of the Soret band observed experimentally in all bacteriochlorins.

Publisher

World Scientific Pub Co Pte Lt

Subject

General Chemistry

Link

https://www.worldscientific.com/doi/pdf/10.1142/S1088424618500980

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