Second Hyperpolarizabilities (γ) of 1,3-Dipole Systems: Diradical Character Dependence of γ

2007 ◽  
Author(s):  
Masayoshi Nakano ◽  
Ryohei Kishi ◽  
Akihito Takebe ◽  
Masahito Nate ◽  
Hideaki Takahashi ◽  
...  
Keyword(s):  
Diradical Character

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng
Keyword(s):  
Computational Chemistry ◽  
Singlet Fission ◽  
Diradical Character

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.

Non-classical S-Heteroacenes with o -Quinoidal Conjugation and Open-Shell Diradical Character

2017 ◽  
Vol 23 (35) ◽  
pp. 8525-8531 ◽  
Author(s):  
Xueliang Shi ◽  
Tullimilli Y. Gopalakrishna ◽  
Qing Wang ◽  
Chunyan Chi
Keyword(s):  
Open Shell ◽  
Diradical Character

Resonant Raman spectra of molecules with diradical character: multiconfigurational wavefunction investigation of neutral viologens

2014 ◽  
Vol 16 (39) ◽  
pp. 21721-21731 ◽  
Author(s):  
Julia Romanova ◽  
Vincent Liégeois ◽  
Benoît Champagne
Keyword(s):  
Raman Spectra ◽  
Resonance Raman ◽  
Diradical Character ◽  
Multiconfigurational Methods ◽  
Resonant Raman

In search for a relationship between the diradical character and resonance Raman signatures of neutral viologens by multiconfigurational methods.

The zwitterionic and diradical character of sulphobetaines

Polymer ◽  
1991 ◽  
Vol 32 (12) ◽  
pp. 2300-2303 ◽  
Author(s):  
Roberto Salcedo ◽  
Tomás Alcalá ◽  
Judith Cardoso ◽  
Octavio Manero
Keyword(s):  
Diradical Character

ChemInform Abstract: Singlet Diradical Character of S2N2.

ChemInform ◽  
2010 ◽  
Vol 29 (21) ◽  
pp. no-no
Author(s):  
R. D. HARCOURT ◽  
T. M. KLAPOETKE ◽  
A. SCHULZ ◽  
P. WOLYNEC
Keyword(s):  
Diradical Character

Electron donor solvent effects on the (Hyper) polarizabilities of a solute presenting singlet diradical character

2012 ◽  
Author(s):  
Hideaki Takahashi ◽  
Kazuki Kubota ◽  
Hitoshi Fukui ◽  
Sean Bonness ◽  
Kyohei Yoneda ◽  
...  
Keyword(s):  
Electron Donor ◽  
Solvent Effects ◽  
Donor Solvent ◽  
Diradical Character

Third-Order Nonlinear Optical Properties of Open-Shell Systems: Diradical Character and Spin State Dependences

2009 ◽  
Author(s):  
Masayoshi Nakano ◽  
Hitoshi Fukui ◽  
Hiroshi Nagai ◽  
Takuya Minami ◽  
Ryohei Kishi ◽  
...  
Keyword(s):  
Optical Properties ◽  
Spin State ◽  
Nonlinear Optical ◽  
Open Shell ◽  
Nonlinear Optical Properties ◽  
Third Order ◽  
Diradical Character
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