Assessing molecular similarity from results of ab initio electronic structure calculations

Autor:	Eugene D. Fleischmann, Jerzy Cioslowski
Rok vydání:	1991
Předmět:	Ab initio General Chemistry Electron Electronic structure Biochemistry Catalysis Nitrobenzene chemistry.chemical_compound Colloid and Surface Chemistry Atomic orbital Similarity (network science) chemistry Chemical physics Computational chemistry Molecule Isoxazole
Zdroj:	Journal of the American Chemical Society. 113:64-67
ISSN:	1520-5126 0002-7863
DOI:	10.1021/ja00001a012
Popis:	A new molecular similarity index, called the number of overlapping electrons (NOEL), is proposed. This similarity index can be computed very rapidly from the natural orbitals and their occupation numbers of the molecules under comparison. The low computational cost makes it possible to optimize the mutual orientation of molecules by maximizing NOEL. The magnitude of NOEL is related to the number of electrons in the molecular fragment common to both molecules. The new approach is illustrated on the examples of benzene, aniline, nitrobenzene, and 4-nitroaniline molecules and the acetate, isoxazole 3-oxide and isoxazole 5-oxide anions.
Databáze:	OpenAIRE
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