Wang, Bin published the artcileQuantifications and Applications of Relative Fisher Information in Density Functional Theory, Synthetic Route of 151-10-0, the main research area is Fisher information DFT physiochem property mol descriptor.
Though d. functional theory is widely accepted as one of the most successful developments in theor. chem. in the past few decades, the knowledge of how to apply this new electronic structure theory, to help us better understand chem. processes and transformations, is still an unaccomplished task. The information-theor. approach is emerging as a viable option for that purpose in the recent literature, providing new insights about steric effect, cooperativity, electrophilicity, nucleophilicity, stereoselectivity, homochirality, etc. In this work, based on the result from a recent paper by one of the authors [J. Chem. Phys., 2019, 151, 141103], the authors present two quantifications of the relative Fisher information and discuss their physiochem. properties and possible applications. To that end, their anal. properties have been elucidated. They have also been applied to six categories of systems to illustrate their applicability. A better descriptor to quantify the single bond rotation barrier has been obtained. The relative Fisher information can also simultaneously determine electrophilicity and nucleophilicity, and effectively describe helical structures with different homochiral and heterochiral propensities. As integral parts of the information-theor. approach, these newly introduced quantities will provide us with more anal. tools toward the long-term goal of crafting a chem. reactivity theory in the d.-based language.
Journal of Physical Chemistry A published new progress about Amino acids Role: PRP (Properties). 151-10-0 belongs to class isoquinoline, name is 1,3-Dimethoxybenzene, and the molecular formula is C8H10O2, Synthetic Route of 151-10-0.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem