Quantitative structure–activity relationships/quantitative structure–property relationships (QSARs/QSPRs) are mathematical models of the relationship between a drug's structural properties and its biological behavior [26]. These relationships can be very complex, which makes the ANN approach an...
The changes in dipole moment (Delta mu) were also calculated both from solvatochromic shift method and microscopic solvent polarity parameter (E-T(N)) and values are compared. The spectral variations were also analyzed by Kamlet-Taft parameters. It is found that HBA (beta) influence is more ...
The changes in dipole moment (Δμ) were also calculated both from solvatochromic shift method and microscopic solvent polarity parameter (ETN) and values are compared. The spectral variations were also analyzed by Kamlet-Taft parameters. It is found that HBAG.V. Muddapur...
molecules Article The Internal Relation between Quantum Chemical Descriptors and Empirical Constants of Polychlorinated Compounds Jiangchi Fei 1, Qiming Mao 2, Lu Peng 3, Tiantian Ye 4, Yuan Yang 2,* and Shuang Luo 2,* 1 Institute of Environmental Engineering, School of Metallurgy and Environment...