English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We report the first investigation of relativistic effects on the UV-visspectra of two prototype complexes for so-called photo-activated chemotherapy(PACT), trans-trans-trans-[Pt(N3)2(OH)2(NH3)2] andcis-trans-cis-[Pt(N3)2(OH)2(NH3)2].In PACT, design of new drugs requiresin-depth understanding of the photo-activation mechanisms. A first step isusually to rationalize their UV-vis spectra for which time-dependent densityfunctional theory (TD-DFT) is an indispensable tool. We carried out TD-DFTcalculations with a systematic series of non-relativistic(NR),scalar-relativistic (SR), and four-component (4c) Hamiltonians. Largedifferences are found between spectra calculated within 4c and NR frameworks,while the most intense features (found at higher energies below 300 nm) can bereasonably well reproduced within a SR framework. Yet the underlyingtransitions can be strongly influenced by spin-orbit coupling introduced in the4c framework: while this can affect both intense and less intense transitionsin the spectra, the effect is most pronounced for weaker transitions at lowerenergies, above 300 nm. Since the investigated complexes are activated withlight of wavelengths above 300 nm, employing a method with explicit inclusionof spin-orbit coupling may be crucial to rationalize the activation mechanism.All calculations were carried out with both the CAM-B3LYP and B3LYPfunctionals; we generally find the former to perform best in comparison withexperimental spectra.

Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells