Rendering of quantum topological atoms and bonds.
In this article, we describe and apply an algorithm that visualizes atoms and bonds in molecules and van der Waals complexes, based on the topology of the electron density. The theory of quantum chemical topology defines both atoms and bonds via a single consistent procedure, and enables the association of an atomic shape with an atomic property (charge, dipole moment, volume, ...). Special attention is paid to the bridging of gaps arising in interatomic surfaces, in the presence of ring critical points or high ellipticity. This algorithm, in conjunction with the graphical user interface of the computer program MORPHY enables robust and efficient rendering of complicated interatomic surfaces, as found in larger systems.
Rafat
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School of Chemistry, Sackville Site, University of Manchester, Manchester M60 1QD, UK.
Devereux
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Popelier
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D000218:Adamantane / Q000737:chemistry; D000465:Algorithms; D001894:Borohydrides / Q000737:chemistry; D003196:Computer Graphics; D005296:Ferrous Compounds / Q000737:chemistry; D008274:Magnesium / Q000737:chemistry; D000075163:Metallocenes; D008956:Models, Chemical; D008958:Models, Molecular; D009711:Nucleotides / Q000737:chemistry; D011789:Quantum Theory; D013499:Surface Properties; D014405:Tuftsin / Q000737:chemistry; D014867:Water / Q000737:chemistry
D001894:Borohydrides; D005296:Ferrous Compounds; D000075163:Metallocenes; D009711:Nucleotides; D014867:Water; C024731:diborane; D008274:Magnesium; D000218:Adamantane; D014405:Tuftsin; C004998:ferrocene