- 24 December 2024
- journal article
- Published by MathDoc/Centre Mersenne in Comptes Rendus. Chimie
- Vol. 27 (S1) , 125-132
Abstract
Both the Soret and Q bands of chlorin e6 complexes blueshift on going from Zn to Pd to Pt as the coordinated metal, establishing the latter two complexes as hypsochlorins. DFT/TDDFT calculations indicate that the blueshifts appear to be related to the presence of the electronegative metal ion, which lowers the orbital energies of the HOMO and HOMO-1, while leaving the LUMOs relatively unaffected.Keywords
This publication has 25 references indexed in Scilit:
- The Story of 5d Metallocorroles: From Metal–Ligand Misfits to New Building Blocks for Cancer PhototherapeuticsAccounts of Chemical Research, 2021
- An Exemplary Gay Scientist and Mentor: Martin Gouterman (1931–2020)Angewandte Chemie International Edition, 2021
- Anti-cancer gold, platinum and iridium compounds with porphyrin and/or N-heterocyclic carbene ligand(s)Advances in Inorganic Chemistry, 2019
- Seven Clues to Ligand Noninnocence: The Metallocorrole ParadigmAccounts of Chemical Research, 2019
- Electronic Structure of Corrole Derivatives: Insights from Molecular Structures, Spectroscopy, Electrochemistry, and Quantum Chemical CalculationsChemical Reviews, 2017
- A First TDDFT Study of Metallocorrole Electronic Spectra: Copper meso‐Triarylcorroles Exhibit Hyper SpectraEuropean Journal of Inorganic Chemistry, 2011
- Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functionsChemical Physics Letters, 2008
- Chemistry with ADFJournal of Computational Chemistry, 2001
- Porphyrins XXIV. Energy, oscillator strength, and Zeeman splitting calculations (SCMO-CI) for phthalocyanine, porphyrins, and related ring systemsTheoretical Chemistry Accounts, 1972
- Spectra of porphyrinsJournal of Molecular Spectroscopy, 1963