Relativistic effects on the aromaticity of E3M3H3 (E = C–Pb; M = N–Bi) benzene analogues

2020 ◽  
Vol 22 (40) ◽  
pp. 22973-22978 ◽  
Author(s):  
Ricardo Pino-Rios ◽  
Alejandro Vásquez-Espinal ◽  
Luis Alvarez-Thon ◽  
William Tiznado
Keyword(s):  
Chemical Shift ◽  
Current Density ◽  
Relativistic Effects ◽  
Induced Current ◽  
Nucleus Independent Chemical Shift

The relativistic effects on the aromaticity of a set of benzene analogues, E3M3H3 (E = C–Pb; M = N–Bi) heterocycles, using magnetically induced current density (MICD) and the NICSzz component of the conventional nucleus independent chemical shift (NICS), is hereby examined.

Synthesis and electronic properties of meso-tetra(3,4,5-trimethoxy)phenyl-porphyrin and -tetrabenzoporphyrin and their phosphorus complexes

2020 ◽  
Vol 24 (01n03) ◽  
pp. 105-111
Author(s):  
Taniyuki Furuyama ◽  
Yuichi Takahashi ◽  
Tomoteru Fukumura ◽  
Ana C. C. Bacilla ◽  
Nagao Kobayashi
Keyword(s):  
Chemical Shift ◽  
Molecular Orbital ◽  
Electronic Absorption ◽  
Current Density ◽  
Magnetic Circular Dichroism ◽  
Induced Current ◽  
Mo Calculations ◽  
Metal Free ◽  
Nucleus Independent Chemical Shift ◽  
Td Dft

meso-Tetra(3,4,5-trimethoxy)phenyl-porphyrin and -tetrabenzoporphyrin and their phosphorus complexes were synthesized and their electronic absorption and magnetic circular dichroism (MCD) spectra discussed based on TD-DFT molecular orbital (MO) calculations. Nucleus-independent chemical shift (NICS) and anisotropy of the induced current density (ACID) calculations were also carried out for metal-free (and phosphorus) tetrabenzoporphyrins in order to discuss the aromaticity and flow of electrons in the molecule.

Relating nucleus independent chemical shifts with integrated current density strengths

2021 ◽  
Author(s):  
Slavko Radenković ◽  
Slađana Đorđević
Keyword(s):  
Chemical Shift ◽  
Current Density ◽  
Chemical Shifts ◽  
The Other ◽  
Induced Current ◽  
Nucleus Independent Chemical Shift ◽  
Other Hand

Indices based on the nucleus independent chemical shift (NICS) are the most frequently used in analysis of magnetic aromaticity. The magnetically induced current density, on the other hand, is a...

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.

Novel aromatic species containing group 14 atoms

2008 ◽  
Vol 80 (3) ◽  
pp. 563-569 ◽  
Author(s):  
Robert West
Keyword(s):  
Raman Spectroscopy ◽  
Chemical Shift ◽  
Molecular Orbital ◽  
Mo Calculations ◽  
Group 14 ◽  
Nucleus Independent Chemical Shift ◽  
Benzene Rings ◽  
Aromatic Species ◽  
Nics Calculations ◽  
Stabilization Energies

The dianions of tetraphenylsilole and tetraphenylgermole behave as aromatic species, as shown by the equalization of C-C bond lengths in these rings and by nucleus-independent chemical shift (NICS) calculations. Similarly, the dianions of 9-silafluorene and 9-germafluorene are aromatic. In the latter species, the heteroatom five-membered rings are more aromatic than the attached benzene rings. Also to be recognized as aromatically stabilized compounds are the stable unsaturated diiminocarbenes, diiminosilylenes, and diiminogermylenes. Evidence for the aromatic delocalization in these molecules comes from NMR, NICS calculations, Raman spectroscopy, isodesmic molecular orbital (MO) calculations, and calculated isomerization stabilization energies. From the presently available evidence, the aromaticity appears to alternate, with C > Ge > Si, going down group 14.

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 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.

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