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Adaptive natural density partitioning

The set of localized bonding Lewis systems can be extended to 3e-2e bonds, and even to electron pairs, localized over bigger fragments via adaptive natural density partitioning (AdNDP). When lone pairs are truly delocalized over all of the available atoms in a cyclic system, it can be taken as a sign of aromaticity. [Pg.57]

Zubarev, D. Y., Boldyrev, A. I. (2008). Developing paradigms of chemical bonding adaptive natural density partitioning. Physical Chemistry Chemical Physics, 10, 5207-5217. [Pg.61]

Furthermore, natural bond orbital (NBO) analysis of the first-order density has also been used to quantify aromaticity [73,74]. More recently Boldyrev and Zubarev [75] developed the adaptive natural density partitioning (AdNDP) algorithm attempting to combine the ideas of Lewis theory and aromaticity. The results obtained by the application of the AdNDP algorithm to the systems with non-classical bonding can be readily interpreted from the point of view of aromatic-ity/antiaromaticity concepts. [Pg.225]

Keywords Adaptive natural density partitioning All transition metal aromaticity Chemical bonding Cluster Multifold aromaticity... [Pg.275]

Adaptive natural density partitioning Atomic orbital Atomic orbitals Electron... [Pg.276]

Zubarev DY, Boldyrev Al (2008) Developing paradigm of chemictil bonding adaptive natural density partitioning. Phys Chem Chem Phys 10 5207—5217... [Pg.304]

See other pages where Adaptive natural density partitioning is mentioned: [Pg.442]    [Pg.405]    [Pg.425]    [Pg.294]    [Pg.58]    [Pg.556]    [Pg.3]    [Pg.229]    [Pg.442]    [Pg.405]    [Pg.425]    [Pg.294]    [Pg.58]    [Pg.556]    [Pg.3]    [Pg.229]    [Pg.113]    [Pg.260]   
See also in sourсe #XX -- [ Pg.294 ]



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