scholarly journals Front Cover: Highly Fluorescent Emitters Based on Triphenylamine‐π‐Triazine (D‐π‐A) System: Effect of Extended Conjugation on Singlet‐Triplet Energy Gap (Asian J. Org. Chem. 9/2020)

2020 ◽  
Vol 9 (9) ◽  
pp. 1249-1249
Author(s):  
Shiv Kumar ◽  
Pachaiyappan Rajamalli ◽  
David B. Cordes ◽  
Alexandra M. Z. Slawin ◽  
Eli Zysman‐Colman
Keyword(s):  
Energy Gap ◽  
Triplet Energy ◽  
System Effect ◽  
Front Cover

scholarly journals Highly Fluorescent Emitters Based on Triphenylamine‐π‐Triazine (D‐π‐A) System: Effect of Extended Conjugation on Singlet‐Triplet Energy Gap

2020 ◽  
Vol 9 (9) ◽  
pp. 1277-1285 ◽  
Author(s):  
Shiv Kumar ◽  
Pachaiyappan Rajamalli ◽  
David B. Cordes ◽  
Alexandra M. Z. Slawin ◽  
Eli Zysman‐Colman
Keyword(s):  
Energy Gap ◽  
Triplet Energy ◽  
System Effect

ChemInform Abstract: Structural Dependence of the Singlet-Triplet Energy Gap of the Tetramethylene Biradical

1986 ◽  
Vol 17 (15) ◽  
Author(s):  
C. DOUBLEDAY ◽  
J. MCIVER ◽  
M. PAGE
Keyword(s):  
Energy Gap ◽  
Triplet Energy ◽  
Structural Dependence

Aggregation-induced emission (AIE)-active molecules bearing singlet oxygen generation activities: the tunable singlet–triplet energy gap matters

2019 ◽  
Vol 55 (10) ◽  
pp. 1450-1453 ◽  
Author(s):  
Chengkai Zhang ◽  
Yanqian Zhao ◽  
Dandan Li ◽  
Jiejie Liu ◽  
Heguo Han ◽  
...  
Keyword(s):  
Singlet Oxygen ◽  
Cell Apoptosis ◽  
Near Infrared ◽  
Energy Gap ◽  
Intersystem Crossing ◽  
Triplet Energy ◽  
Oxygen Generation ◽  
Two Photon ◽  
Singlet Oxygen Generation ◽  
Infrared Excitation

Two-photon active photosensitizers showed relatively strong intersystem crossing facilitating 1O2 generation and cell apoptosis with near-infrared excitation.

scholarly journals TAO-DFT Study on the Electronic Properties of Diamond-Shaped Graphene Nanoflakes

Nanomaterials ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 1236 ◽  
Author(s):  
Hong-Jui Huang ◽  
Sonai Seenithurai ◽  
Jeng-Da Chai
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Quantitative Measure ◽  
Smooth Transition ◽  
Von Neumann Entropy ◽  
Triplet Energy ◽  
Von Neumann ◽  
Graphene Nanoflakes ◽  
Radical Nature

At the nanoscale, it has been rather troublesome to properly explore the properties associated with electronic systems exhibiting a radical nature using traditional electronic structure methods. Graphene nanoflakes, which are graphene nanostructures of different shapes and sizes, are typical examples. Recently, TAO-DFT (i.e., thermally-assisted-occupation density functional theory) has been formulated to tackle such challenging problems. As a result, we adopt TAO-DFT to explore the electronic properties associated with diamond-shaped graphene nanoflakes with n = 2–15 benzenoid rings fused together at each side, designated as n-pyrenes (as they could be expanded from pyrene). For all the n values considered, n-pyrenes are ground-state singlets. With increasing the size of n-pyrene, the singlet-triplet energy gap, vertical ionization potential, and fundamental gap monotonically decrease, while the vertical electron affinity and symmetrized von Neumann entropy (which is a quantitative measure of radical nature) monotonically increase. When n increases, there is a smooth transition from the nonradical character of the smaller n-pyrenes to the increasing polyradical nature of the larger n-pyrenes. Furthermore, the latter is shown to be related to the increasing concentration of active orbitals on the zigzag edges of the larger n-pyrenes.

Substituent effects in carbocations CX+, CHX+•, and CH2X+, and in singlet and triplet carbenes CHX. Proton affinities of singlet carbenes

1985 ◽  
Vol 63 (12) ◽  
pp. 3582-3586 ◽  
Author(s):  
A. C. Hopkinson ◽  
M. H. Lien
Keyword(s):  
Energy Gap ◽  
Single Point ◽  
Substituent Effects ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Proton Affinities ◽  
Interaction Method ◽  
Triplet Energy ◽  
Configuration Interaction Method ◽  
Singlet Carbenes

Abinitio molecular orbital calculations with a 6-31G* basis set have been used to optimise structures for CX+, CHX+•, CHX (both singlets and triplets), H2CX+ and H3CX (X = H, CH3, NH2, OH, F, CN, and NC). Single point calculations were then performed on the 6-31G* optimised structures using a configuration interaction method involving all single and double excitations from the valence shell. Stabilisation energies for the carbocations are compared with those already reported for H2CX+. For the carbenes the single-triplet energy gap is examined as a function of substituent and the stabilisation energies of the singlet carbenes are compared with those of the isoelectronic carbocations H2CX+. Proton affinities are reported for the singlet carbenes and are compared with the proton affinities of similarly substituted ethylenes, H2C=CHX.

Singlet-triplet energy gap in methylene using many-body methods

1985 ◽  
Vol 113 (3) ◽  
pp. 271-274 ◽  
Author(s):  
Samuel J. Cole ◽  
George D. Purvis ◽  
Rodney J. Bartlett
Keyword(s):  
Energy Gap ◽  
Many Body ◽  
Triplet Energy

Singlet–triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach

2011 ◽  
Vol 13 (10) ◽  
pp. 4709 ◽  
Author(s):  
Vincenzo Barone ◽  
Ivo Cacelli ◽  
Alessandro Ferretti ◽  
Susanna Monti ◽  
Giacomo Prampolini
Keyword(s):  
Energy Gap ◽  
Many Body ◽  
Triplet Energy ◽  
Perturbative Approach

Diarylethenes with a Narrow Singlet-Triplet Energy Gap Sensitizer: a Simple Strategy for Efficient Visible-Light Photochromism

2018 ◽  
Vol 6 (6) ◽  
pp. 1700847 ◽  
Author(s):  
Zhiwei Zhang ◽  
Junji Zhang ◽  
Bin Wu ◽  
Xin Li ◽  
Yi Chen ◽  
...  
Keyword(s):  
Visible Light ◽  
Energy Gap ◽  
Triplet Energy ◽  
Simple Strategy
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