Search results for "Para-nitroaniline"
showing 2 items of 2 documents
How amino and nitro substituents affect the aromaticity of benzene ring
2020
Abstract The effect of strongly electron-accepting and electron-donating substituents on the aromaticity of the benzene ring has been revealed based on experimental and computational data. It has been documented that the nitro group affects the π-electron structure of the ring in its benzene derivative ca. 2.8 times weaker than the amino group. However, their joint effects in the meta and para nitroaniline, compared to nitrobenzene, results in a decrease of the delocalization in the ring by a factor ca. 4.0 and 6.5, respectively.
A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
2005
The frequency-dependent polarizabilities and hyperpolarizabilities of HF, CO, H2O and para-nitroaniline calculated by density-functional theory are compared with accurate coupled-cluster results. Whereas the local-density approximation and the generalized gradient approximation (BLYP) perform very similarly and overestimate polarizabilities and, in particular, the hyperpolarizabilities, hybrid density-functional theory (B3LYP) performs better and produces results similar to those obtained by coupled-cluster singles-and-doubles theory. Comparisons are also made for singlet excitation energies, calculated using linear response theory.