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Method and algorithm of obtaining the molecular intrinsic characteristic contours (MICCs) of organic molecules
Author(s) -
Yang ZhongZhi,
Gong LiDong,
Zhao DongXia,
Zhang MingBo
Publication year - 2004
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20140
Subject(s) - molecule , electron density , van der waals force , work (physics) , chemical physics , chemistry , electron , basis (linear algebra) , computational chemistry , atomic physics , physics , thermodynamics , quantum mechanics , geometry , mathematics , organic chemistry
The molecular intrinsic characteristic contour (MICC) is defined as the set of all the classical turning points of electron movement in a molecule. Studies on the MICCs of some medium organic molecules, such as dimethylether, acetone, and some homologues of alkanes, alkenes, and alkynes, as well as the electron density distributions on the MICCs, are shown for the first time. Results show that the MICC is an intrinsic approach to shape and size of a molecule. Unlike the van der Waals hard‐sphere model, the MICC is a smooth contour, and it has a clear physical meaning. Detailed investigations on the cross‐sections of MICCs have provided a kind of important information about atomic size changing in the process of forming molecules. Studies on electron density distribution on the MICC not only provide a new insight into molecular shape, but also show that the electron density distribution on the boundary surface relates closely with molecular properties and reactivities. For the homologues of alkanes, R out H , D min , and D max (the minimum and maximum of electron density on the MICC), all have very good linear relationships with minus of the molecular ionization potential. This work may serve as a basis for exploring a new reactivity indicator of chemical reactions and for studying molecular shape properties of large organic and biological molecules. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 35–47, 2005