This was found to increase through the low temperature range of 200–400°C; at higher temperatures, aromaticity was found to be >90%. Second, aromatic condensation was determined through the measurement of the chemical shift of 13 C benzene sorbed to the charcoals, which is influenced by ...
The NICS(1) analysis of the aromaticity leads to the unexpected result for the silabenzenes that it is almost insensitive to substituent effects. In ... I Alkorta,J Elguero - 《Magnetic Resonance in Chemistry》 被引量: 28发表: 2011年 加载更多来源...
We found that the excited-state antiaromaticity of the benzene core itself36,37, rather than the typically assumed ICT or ESIPT, is responsible for their peculiar photophysical properties. Results Serendipitous discovery and targeted synthesis Our entry into the chemistry of DAPA was aided by an ...
Presentations of aromaticity and acid-base character of pyridine and pyrrole in 18 contemporary organic chemistry textbooks were surveyed. Superficially, each of these two monoaza aromatic heterocycles retains an electron pair on its sp-hybridized ring nitrogen, ostensibly available for neutralization with...
Global aromaticitylocal aromaticitydithienopyridinesdithienobenzenestopological resonance energyBi XiaoYun and Ablikim Kerim, J. Theor. Comput. Chem. https://doi.org/10.1142/S0219633618500062doi:10.1142/S0219633618500062XiaoYun, BiKerim, AblikimwspJournal of Theoretical & Computational Chemistry...
The application of three different procedures (PMO Method, the Orbital Energy Method, and the Total Energy Method) to the computation of the π delocalization energies of a series of cyclic compounds (cyclopentadiene, furan, pyrrole, thiophene, and benzene) is described. The study was performed in...
The electronic structure of benzene is a battleground for competing viewpoints of electronic structure, with valence bond theory localising electrons within superimposed resonance structures, and molecular orbital theory describing delocalised electrons. But, the interpretation of electronic structure in terms ...
The Journal of Physical Chemistry AJudy, I Wu,Frank, G.The effect of perfluorination on the aromaticity of benzene and heterocyclic six-membered rings.Journal of Physical Chemistry A. 2009Wu, J. I.; Pühlhofer, F. G.; Schleyer, P. v. R.; Puchta, R.; Kiran, B.; Mauksch, M...
Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics The degree of aromaticity of six-membered monoheterocycles with IV鈥揤I group heteroatoms (C6H5X, where X = SiH, GeH, N, P, As, O+, S+, Se+) ...
The effect of fluorine substitution on the aromaticity of polycyclic hydrocarbons (PAH) is investigated. Magnetically induced current densities, current pathways, and current strengths, which can be used to assess molecular aromaticity, are calculated using the gauge-including magnetically induced current...