Formylmethylene: The Triplet Ground State and the Lowest Singlet State

2013 ◽  
Vol 117 (10) ◽  
pp. 2152-2159 ◽  
Author(s):  
Jun Guan ◽  
Katherine R. Randall ◽  
Henry F. Schaefer ◽  
Huidong Li
Keyword(s):  
Ground State ◽  
Singlet State ◽  
Triplet Ground State

Sulfamoyl nitrenes: singlet or triplet ground state?

2018 ◽  
Vol 54 (48) ◽  
pp. 6136-6139 ◽  
Author(s):  
Yan Lu ◽  
Hongmin Li ◽  
Manabu Abe ◽  
Didier Bégué ◽  
Huabin Wan ◽  
...  
Keyword(s):  
Triplet State ◽  
Ground State ◽  
Singlet State ◽  
Minimum Energy ◽  
Closed Shell ◽  
Low Energy ◽  
Energy Minimum ◽  
Triplet Ground State ◽  
Crossing Point

Two prototypical sulfamoyl nitrenes R2NS(O)2–N (R = H and Me) in the triplet state were generated via the closed-shell singlet state by passing a low-energy minimum energy crossing point (MECP).

scholarly journals Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers

2021 ◽  
Author(s):  
Omri Abarbanel ◽  
Julisa Rozon ◽  
Geoffrey Hutchison
Keyword(s):  
Ground State ◽  
Conjugated Polymer ◽  
Density Functional ◽  
Singlet State ◽  
Density Functional Theory Calculations ◽  
Open Shell ◽  
Singlet Ground State ◽  
Functional Theory ◽  
Triplet Ground State ◽  
Homo Lumo

Organic π-conjugated polymers with a triplet ground state have been the focus of recent research for their interesting and unique electronic properties, arising from the presence of the two unpaired electrons. These polymers are usually built from alternating electron-donating and electron-accepting monomer pairs which lower the HOMO-LUMO gap and yield a triplet state instead of the typical singlet ground state. In this paper we use density functional theory calculations to explore the design rules that govern the creation of a ground state triplet conjugated polymer, and find that a small HOMO-LUMO gap in the singlet state is the best predictor for the existence of a triplet ground state, compared to previous use of pro-quinoidal character. This work can accelerate the discovery of new stable triplet materials by reducing the computa- tional resources needed for electronic-state calculations and the number of potential candidates for synthesis.

scholarly journals A Class of Non-Kekulé Molecules with Low Excitation Energies

2007 ◽  
Vol 62 (11) ◽  
pp. 1433-1436
Author(s):  
Fritz Dietz ◽  
Nedko Drebov ◽  
Nikolai Tyutyulkov
Keyword(s):  
Molecular Orbital ◽  
Ground State ◽  
Excitation Energies ◽  
Triplet Ground State ◽  
Molecular Systems ◽  
Structural Principle

A class of non-Kekulé molecular systems with a new structural principle and low excitation energies or with a triplet ground state was investigated theoretically. The systems consist of a non-Kekulé monoradical, possessing a non-bonding molecular orbital linked in a specific way to another monoradical.

Paramagnetic resonance in the nickel Tutton salts

1952 ◽  
Vol 213 (1115) ◽  
pp. 459-473 ◽  
Keyword(s):  
Electric Field ◽  
Magnetic Anisotropy ◽  
Ground State ◽  
Absorption Lines ◽  
Crystalline Electric Field ◽  
Paramagnetic Resonance ◽  
Triplet Ground State ◽  
Tutton Salts ◽  
Splitting Factor ◽  
Rhombic Symmetry

The paramagnetic resonance spectra of five nickel Tutton salts have been analyzed at 290° K. The positions and intensities of the absorption lines are adequately explained by a crystalline electric field of rhombic symmetry. The triplet ground state is resolved into three singlets with an overall splitting of the order of 3 cm -1 , and the spectroscopic splitting factor g is found to be 2.25 ± 0.05. A comparison is made between the directly measured values of the magnetic anisotropy, and the values calculated using the resonance results.

Photophysics of trioxatriangulenium ion. Electrophilic reactivity in the ground state and excited singlet state

2002 ◽  
Vol 1 (10) ◽  
pp. 763-773 ◽  
Author(s):  
Jóhannes Reynisson ◽  
Robert Wilbrandt ◽  
Vibeke Brinck ◽  
Bo W. Laursen ◽  
Kasper Nørgaard ◽  
...  
Keyword(s):  
Ground State ◽  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet ◽  
Electrophilic Reactivity

scholarly journals A stable triplet diradical emitter

2021 ◽  
Author(s):  
Zhongtao Feng ◽  
Yuanyuan Chong ◽  
Shuxuan Tang ◽  
Yong Fang ◽  
Yue Zhao ◽  
...  
Keyword(s):  
Ground State ◽  
Triplet Ground State ◽  
Stable Molecule

Molecules with luminescence have been extensively investigated, but luminescence of a stable molecule with a triplet ground state has not been observed. Synthesis of boron-containing radicals have attracted lots of...

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