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Can range-separated and hybrid DFT functionals predict low-lying excitations?: a tookad case study
Sch Chem, Natl Univ Ireland Galway, Galway, Ireland.
Sch Chem, Natl Univ Ireland Galway, Galway, Ireland.
Örebro University, School of Science and Technology. Sch Chem, Natl Univ Ireland Galway, Galway, Ireland.
2010 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 6, no 7, p. 2086-2094Article in journal (Refereed) Published
Abstract [en]

The spectral properties of Tookad (Pd-bacteriopheophorbide, Pd-BPheid), an effective photosensitizer that targets mainly prostate tumors, and metal-free BPheid have been studied using time-dependent density functional theory (TD-DFT). The well-established B3LYP functional, which is known to overestimate excitation energies, was included in the study along with recently introduced range-separated and meta hybrid DFT functionals CAM-B3LYP, M06, M06-2X, MO6HF, omega B97XD, omega B97X, omega B97, LC-wPBE, and PBE0 (PBE1PBE). The main focus is the performance of the new functionals in predicting low-lying excitations (>600 nm), to explore their potential roles in drug development for photodynamic therapy. The data suggests that wB97XD overall performs best for the Q(y) transition band (the red-most absorption), followed by CAM-B3LYP. LC-wPBE, wB97, B3LYP, and PBE1PBE all generated the Qy band far from the experimental position. The error in absorption energy for the Q. band was found to be at most 0.05 eV for omega 1397XD, compared to 0.15-0.19 eV for B3LYP. The use of different basis sets used in excited-state calculations was shown to be of less importance as was the use of either B3LYP or M06 in geometry optimizations.

Place, publisher, year, edition, pages
2010. Vol. 6, no 7, p. 2086-2094
National Category
Chemical Sciences
Research subject
Chemistry
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URN: urn:nbn:se:oru:diva-12921DOI: 10.1021/ct100148hISI: 000279751500017OAI: oai:DiVA.org:oru-12921DiVA, id: diva2:383296
Available from: 2011-01-04 Created: 2011-01-03 Last updated: 2018-04-23Bibliographically approved

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Eriksson, Leif A.

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