Diradical character of the bond breaking in the reaction of Br2 with benzene: Reliable barriers using the CR-CC(2,3) method

2021 ◽  
Vol 1198 ◽  
pp. 113171
Author(s):  
Josefredo R. Pliego
Keyword(s):  
Bond Breaking ◽  
Diradical Character

Atomistic simulation of the uniaxial compression of black phosphorene nanotubes

2018 ◽  
Author(s):  
Van-Trang Nguyen ◽  
Minh-Quy Le
Keyword(s):  
Finite Element Method ◽  
Molecular Dynamics ◽  
Finite Element ◽  
Uniaxial Compression ◽  
Critical Stress ◽  
Atomistic Simulation ◽  
Critical Strain ◽  
Bond Breaking ◽  
Black Phosphorene ◽  
Weber Potential

We study through molecular dynamics finite element method with Stillinger-Weber potential the uniaxial compression of (0, 24) armchair and (31, 0) zigzag black phosphorene nanotubes with approximately equal diameters. Young's modulus, critical stress and critical strain are estimated with various tube lengths. It is found that under uniaxial compression the (0, 24) armchair black phosphorene nanotube buckles, whereas the failure of the (31, 0) zigzag one is caused by local bond breaking near the boundary.

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.

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

Alteration of Wettability of Copper–Copper Oxide Nanocomposites through Cu–O Bond Breaking Swayed by Ultraviolet and Electron Irradiation

Langmuir ◽  
2021 ◽  
Author(s):  
Sriparna Chatterjee ◽  
Pritam Das ◽  
Pratibha K Giri ◽  
Unnikrishnan Manju ◽  
Laxmidhar Besra ◽  
...  
Keyword(s):  
Copper Oxide ◽  
Electron Irradiation ◽  
Bond Breaking

Ligand Cleavage Put into Reverse: PC Bond Breaking and Remaking in an Alkylphosphane Iron Complex

2006 ◽  
Vol 12 (16) ◽  
pp. 4313-4320 ◽  
Author(s):  
Stephan W. Kohl ◽  
Frank W. Heinemann ◽  
Markus Hummert ◽  
Walter Bauer ◽  
Andreas Grohmann
Keyword(s):  
Iron Complex ◽  
Bond Breaking

scholarly journals Constitutive modeling of bond breaking and healing kinetics of physical Polyampholyte (PA) gel

2021 ◽  
Vol 43 ◽  
pp. 101184
Author(s):  
Sairam Pamulaparthi Venkata ◽  
Kunpeng Cui ◽  
Jingyi Guo ◽  
Alan T. Zehnder ◽  
Jian Ping Gong ◽  
...  
Keyword(s):  
Constitutive Modeling ◽  
Bond Breaking ◽  
Kinetics Of

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.

Photo-induced bond breaking in the ring: anab initiomolecular-dynamics simulation

1998 ◽  
Vol 10 (11) ◽  
pp. L177-L182 ◽  
Author(s):  
Fuyuki Shimojo ◽  
Kozo Hoshino ◽  
Y Zempo
Keyword(s):  
Dynamics Simulation ◽  
Bond Breaking
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