Ab Initio Excited State Properties and Dynamics of a Prototype σ-Bridged-Donor−Acceptor Molecule

2009 ◽  
Vol 113 (35) ◽  
pp. 9595-9602 ◽  
Author(s):  
Enrico Tapavicza ◽  
Ivano Tavernelli ◽  
Ursula Rothlisberger
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Acceptor Molecule ◽  
Donor Acceptor

π-stacked donor-acceptor molecule to realize hybridized local and charge-transfer excited state emission with multi-stimulus response

2021 ◽  
Vol 418 ◽  
pp. 129366
Author(s):  
Sheng-Yi Yang ◽  
Yuan-Lan Zhang ◽  
Fan-Cheng Kong ◽  
You-Jun Yu ◽  
Hong-Cheng Li ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Acceptor Molecule ◽  
Stimulus Response ◽  
Donor Acceptor

A Twisting Donor-Acceptor Molecule with an Intercrossed Excited State for Highly Efficient, Deep-Blue Electroluminescence

2012 ◽  
Vol 22 (13) ◽  
pp. 2797-2803 ◽  
Author(s):  
Weijun Li ◽  
Dandan Liu ◽  
Fangzhong Shen ◽  
Dongge Ma ◽  
Zhiming Wang ◽  
...  
Keyword(s):  
Excited State ◽  
Acceptor Molecule ◽  
Highly Efficient ◽  
Deep Blue ◽  
Donor Acceptor

Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity

2019 ◽  
Vol 21 (7) ◽  
pp. 3606-3614 ◽  
Author(s):  
Maria Gabriella Chiariello ◽  
Umberto Raucci ◽  
Federico Coppola ◽  
Nadia Rega
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Time Resolved ◽  
Anharmonic Coupling ◽  
New Time

We adopted excited state ab initio dynamics and a new time resolved vibrational analysis to unveil coupling between modes promoting photorelaxation.

scholarly journals Thermochromic aggregation-induced dual phosphorescence via temperature-dependent sp3-linked donor-acceptor electronic coupling

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Tao Wang ◽  
Zhubin Hu ◽  
Xiancheng Nie ◽  
Linkun Huang ◽  
Miao Hui ◽  
...  
Keyword(s):  
Excited State ◽  
Room Temperature ◽  
Electronic Coupling ◽  
Temperature Dependent ◽  
Molecular Systems ◽  
Donor And Acceptor ◽  
Theoretical Investigations ◽  
Donor Acceptor ◽  
And Control ◽  
Two Temperature

AbstractAggregation-induced emission (AIE) has proven to be a viable strategy to achieve highly efficient room temperature phosphorescence (RTP) in bulk by restricting molecular motions. Here, we show that by utilizing triphenylamine (TPA) as an electronic donor that connects to an acceptor via an sp3 linker, six TPA-based AIE-active RTP luminophores were obtained. Distinct dual phosphorescence bands emitting from largely localized donor and acceptor triplet emitting states could be recorded at lowered temperatures; at room temperature, only a merged RTP band is present. Theoretical investigations reveal that the two temperature-dependent phosphorescence bands both originate from local/global minima from the lowest triplet excited state (T1). The reported molecular construct serves as an intermediary case between a fully conjugated donor-acceptor system and a donor/acceptor binary mix, which may provide important clues on the design and control of high-freedom molecular systems with complex excited-state dynamics.

Theoretical insights on the excited-state-deactivation mechanisms of protonated thymine and cytosine

2021 ◽  
Vol 23 (14) ◽  
pp. 8916-8925
Author(s):  
Leila Shahrokh ◽  
Reza Omidyan ◽  
Gholamhassan Azimi
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Simulation Methods ◽  
Protonated Cytosine ◽  
Protonated Thymine ◽  
Ring Deformation ◽  
Deactivation Mechanism

Excited-state deactivation mechanism of protonated cytosine and thymine is investigated based on ab initio and NAMD simulation methods. The ring deformation from C6 region is suggested to play the most prominent role in deactivation mechanism.

Fused donor–acceptor π-conjugated diazatruxenones: synthesis and electronic properties

2018 ◽  
Vol 5 (11) ◽  
pp. 1748-1755 ◽  
Author(s):  
Angela Benito-Hernández ◽  
Mardia T. El-Sayed ◽  
Juan T. López Navarrete ◽  
M. Carmen Ruiz Delgado ◽  
Berta Gómez-Lor
Keyword(s):  
Charge Transport ◽  
Electronic Properties ◽  
Acceptor Molecule ◽  
Promising Candidate ◽  
Donor Acceptor

A promising candidate for ambipolar charge transport: a disk-like platform, diazatruxenone, as a novel, compact and planar donor–acceptor molecule.

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