Magnetic resonance energy and topological resonance energy

2016 ◽  
Vol 18 (17) ◽  
pp. 11847-11857 ◽  
Author(s):  
Jun-ichi Aihara
Keyword(s):  
Magnetic Resonance ◽  
Ring Current ◽  
Diamagnetic Susceptibility ◽  
Resonance Energy ◽  
Topological Resonance Energy

Magnetic resonance energy (MRE) derived from the ring-current diamagnetic susceptibility was examined in conjunction with topological resonance energy (TRE).

A study of the aromaticity and ring currents of azulene and azaazulenes

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 108538-108544 ◽  
Author(s):  
Rahila Mattohti ◽  
Ablikim Kerim
Keyword(s):  
Magnetic Resonance ◽  
Resonance Energy ◽  
Ring Currents ◽  
Topological Resonance Energy

The global aromaticity of azaazulenes has been investigated using topological resonance energy (TRE), percentage topological resonance energy (% TRE), and magnetic resonance energy (MRE) methods.

A study on the aromaticity and ring currents of dithienopyridines and dithienobenzene

2018 ◽  
Vol 17 (01) ◽  
pp. 1850006
Author(s):  
Bi Xiao Yun ◽  
Ablikim Kerim
Keyword(s):  
Ring Current ◽  
Resonance Energy ◽  
Ring Structure ◽  
Electron Delocalization ◽  
Aromaticity Index ◽  
Ring Currents ◽  
Middle Ring ◽  
Topological Resonance Energy ◽  
Local Aromaticity

The global aromaticity of dithienopyridine and dithienobenzene isomers was investigated using the topological resonance energy (TRE) and percentage topological resonance energy (%TRE) methods. The effect of variations in the positions of sulfur and nitrogen atoms on [Formula: see text]-electron delocalization is analyzed. The local aromaticity of these isomers is described based on the bond resonance energy (BRE) and circuit resonance energy (CRE) methods. Our BRE and CRE results show that structure of the central six-membered rings has a strong effect on global aromaticity. The aromaticity of these dithienopyridine isomers is enhanced when a complete pyridine unit exists in their middle ring structure, while the aromaticity of the dithienobenzene isomers is enhanced when a complete benzene unit exists in their middle ring structure. For dithienopyridines, our results obtained using the TRE method correlate well with the Bird aromaticity index as reported in the literature. Our ring-current results show that all these compounds are diatropic systems.

Carbon-13 Nuclear Magnetic Resonance Studies of Some Methyl Substituted Diphenylmethanes

1974 ◽  
Vol 52 (18) ◽  
pp. 3196-3200 ◽  
Author(s):  
Gerald W. Buchanan ◽  
Giorgio Montaudo ◽  
Paolo Finocchiaro
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shift ◽  
Ring Current ◽  
Chemical Shifts ◽  
Magnetic Resonance Studies ◽  
Nuclear Magnetic

Carbon-13 n.m.r. chemical shifts are reported for diphenylmethane and nine methylated derivatives. Results are compared with those for related methylbenzenes. In the case of tri-ortho-substituted materials the predominance of a perpendicular conformation is suggested. Ring current calculations show that in contrast to the 1H chemical shift interpretations, the 13C shielding trends cannot originate primarily from anisotropic effects.

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