The aromaticity of verdazyl radicals and their closed-shell charged species

2018 ◽  
Vol 42 (24) ◽  
pp. 19987-19994 ◽  
Author(s):  
Rashid R. Valiev ◽  
Anna K. Drozdova ◽  
Pavel V. Petunin ◽  
Pavel S. Postnikov ◽  
Marina E. Trusova ◽  
...  
Keyword(s):  
Current Density ◽  
Closed Shell ◽  
Induced Current ◽  
Charged Species ◽  
Verdazyl Radicals

The aromaticity of fourteen 3-oxo-verdazyl (1–8) and Kuhn verdazyl (9–14) radicals with different substituents has been investigated computationally using the gauge-including magnetically induced current-density (GIMIC) method.

Magnetically-induced current density investigation in carbohelicenes and azahelicenes

2019 ◽  
Vol 21 (27) ◽  
pp. 14678-14691 ◽  
Author(s):  
Emna Cherni ◽  
Benoît Champagne ◽  
Sameh Ayadi ◽  
Vincent Liégeois
Keyword(s):  
Current Density ◽  
Induced Current

3D streamline plot of the current density (left) and total induced current (right) for [6]-helicene molecule.

scholarly journals Computational studies into urea formation in the interstellar medium

2020 ◽  
Vol 497 (4) ◽  
pp. 5413-5420
Author(s):  
Eren C S Slate ◽  
Rory Barker ◽  
Ryan T Euesden ◽  
Max R Revels ◽  
Anthony J H M Meijer
Keyword(s):  
Interstellar Medium ◽  
Computational Methods ◽  
Radical Reaction ◽  
Closed Shell ◽  
Computational Studies ◽  
Water Ice ◽  
Charged Species ◽  
Ice Shell ◽  
Partial Water

ABSTRACT Formation routes, involving closed shell, radical, and charged species for urea, have been studied using computational methods to probe their feasibility in the interstellar medium. All reactions involving closed shell species were found to have prohibitive barriers. The radical–radical reaction possesses a barrier of only 4 kJ mol−1, which could be surmountable. A charged species based route was also investigated. A barrier of only 8 kJ mol−1 was found in that case, when a partial water ice shell was included.

scholarly journals Relativity or aromaticity? A first-principles perspective of chemical shifts in osmabenzene and osmapentalene derivatives

2020 ◽  
Vol 22 (19) ◽  
pp. 10863-10869 ◽  
Author(s):  
Cina Foroutan-Nejad ◽  
Jan Vícha ◽  
Abhik Ghosh
Keyword(s):  
Current Density ◽  
First Principles ◽  
Chemical Shifts ◽  
Induced Current ◽  
Aromatic System ◽  
System P

The topology of the magnetically induced current density in osmabenzene suggests that the molecule is a novel type of Craig–Möbius aromatic system.

The role of induced current density in Steroelectronic effects: Perlin effect

2015 ◽  
Vol 36 (21) ◽  
pp. 1573-1578 ◽  
Author(s):  
Joseelyne G. Hernández-Lima ◽  
Jose E. Barquera-Lozada ◽  
Gabriel Cuevas ◽  
Fernando Cortés-Guzmán
Keyword(s):  
Current Density ◽  
Induced Current

Relativistic effects on the aromaticity of the halogenated benzenes: C6X6, X = H, F, Cl, Br, I, At

2016 ◽  
Vol 18 (36) ◽  
pp. 25751-25755 ◽  
Author(s):  
Rodrigo Ramírez-Tagle ◽  
Leonor Alvarado-Soto ◽  
Andrés Villavicencio-Wastavino ◽  
Luis Alvarez-Thon
Keyword(s):  
Current Density ◽  
Relativistic Effects ◽  
Induced Current ◽  
Density Method ◽  
Halogenated Benzenes

We study the relativistic effects on the aromaticity of the six hexahalogenated compounds C6X6, via a magnetically induced current density method.

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