Origins of Molecular-Twist-Triggered Intersystem Crossing in Functional Perylenediimides: Singlet–Triplet Gap versus Spin–Orbit Coupling

R Ahmed, AK Manna - The Journal of Physical Chemistry A, 2022 - ACS Publications
Singlet–triplet gap (Δ ES–T) and spin–orbit coupling (SOC) primarily govern intersystem
crossing (ISC)-mediated photo-and electro-luminescence processes. Structural-twist in …

Synergistic effect of ultrasound and light to efficient singlet oxygen formation for photodynamic purposes

K Granados-Tavera, M Zambrano-Angulo… - Dyes and …, 2023 - Elsevier
As cancer is one of the leading causes of death globally, it is highly desirable to explore the
therapeutic potential of new sensitizers in photodynamic therapy (PDT). In recent years, PDT …

Understanding high fluorescence quantum yield and simultaneous large stokes shift in phenyl bridged donor− π–acceptor dyads with varied bridge lengths in polar …

R Ahmed, AK Manna - The Journal of Physical Chemistry A, 2022 - ACS Publications
Photophysical properties of electron donor− π–acceptor (D− π–A) dyads for a given pair of D
and A highly depend on the π-bridge type and length and also on the solvent polarity. In this …

Tailoring intersystem crossing of perylenediimide through chalcogen-substitution at bay-position: A theoretical perspective

R Ahmed, AK Manna - The Journal of Chemical Physics, 2022 - pubs.aip.org
Molecular-scale design strategies for promoting intersystem crossing (ISC) in small organic
molecules are ubiquitous in developing efficient metal-free triplet photosensitizers with high …

Understanding remarkably high triplet quantum yield in thione analogs of perylenediimide: A detailed theoretical study

R Ahmed, AK Manna - The Journal of Chemical Physics, 2023 - pubs.aip.org
The diverse and tunable electronic structures of perylenediimide (PDI), together with its high
thermal and chemical stability, make the compound suitable for applications in bioimaging …

Nature and energetics of low-lying excited singlets/triplets and intersystem crossing rates in selone analogs of perylenediimide: A theoretical perspective

AM Tedy, AK Manna - The Journal of Chemical Physics, 2024 - pubs.aip.org
The structural rigidity and chemical diversity of the highly fluorescent perylenediimide (PDI)
provide wide opportunities for developing triplet photosensitizers with sufficiently increased …

Assessing intersystem crossing rates in donor-and/acceptor-functionalized corroles: A computational study

AM Tedy, R Ahmed, AK Manna - The Journal of Physical …, 2023 - ACS Publications
Small singlet–triplet gap (Δ ES–T) and large spin–orbit coupling (SOC) between the low-
lying excited spin singlet and triplet states greatly promote the intersystem crossing (ISC) …

Does the Intersystem Crossing Rate of β-Iodinated Phosphorus Corrole Depend on Iodine Numbers and/or Positions?

AM Tedy, AK Manna - The Journal of Physical Chemistry A, 2023 - ACS Publications
The heavy-atom effect is known to enhance the intersystem crossing (ISC) in organic
molecular systems. Effects of iodine numbers and positions on the ISC rate of a few meso …

Role of dielectric screening in calculating excited states of solvated azobenzene: A benchmark study comparing quantum embedding and polarizable continuum …

C Chakravarty, H Aksu, JA Martinez B… - The Journal of …, 2022 - ACS Publications
The low energy excited states of the conformational isomers of solvated azobenzene are
calculated with several DFT methods accounting for the solute–solvent interaction implicitly …

Tailoring Intersystem Crossing in Phosphorus-Corrole through Axial Chalcogenation: A Detailed Theoretical Study

AM Tedy, AK Manna - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Intersystem crossing (ISC) of visible-light absorbing metal-free corrole macrocycle can be
greatly tuned by means of suitable chemical functionalization. Axially chalcogenated …