Resemblance of molecules in contracted space

Date

2003-11-28

Author

Türker, Burhan Lemi

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A novel approach has been developed to get an idea for the resemblance of a set of molecules. Property vectors are defined in m-dimensional linear Euclidean space and their resemblance in 3-dimensional space has been considered.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62389

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2003.08.095

Collections

Department of Chemistry, Article

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Contemplation on resemblance of molecules Türker, Burhan Lemi (Elsevier BV, 2003-11-28) A novel index has been defined in general sense to give an idea about resemblance of two molecules. For that purpose, property vectors defined on n-dimensional Euclidean linear space have been used. A necessary condition is derived for two molecules to have high resemblance.
A theoretical study on the reaction products of quinoline and dimethyl acetylenedicarboxylate Türker, Burhan Lemi; Yildirir, Y (Elsevier BV, 2004-05-14) In the literature various structures have been proposed for the products of quinoline and dimethyl acetylenedicarboxylate reaction. In the present study, within the framework of AM1 (RHF) formulism, some light was shed on the mechanism of formation of some of these products.
Theoretical investigation of sulforaphane molecule Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-02-14) The structural and electronic properties of the broccoli sulforaphane molecule have been investigated theoretically by performing semi-empirical molecular orbital (PM3) and density functional theory calculations. The geometry of the molecule has been optimized by PM3 method and the electronic properties and the vibrational spectra of the molecule have been calculated by density functional theory in its ground state.
A theoretical study on the simplest fullerene, C-20 - an AM1 treatment Türker, Burhan Lemi (Elsevier BV, 2003-05-05) Within the constraints of AM1 (UHF) type semiempirical quantum chemical treatment, C-20 and its cationic and anionic forms were considered for their stabilities. The results revealed that C-20 has a greater tendency to act as electron acceptor than a donor. C-20(-) and C-20(-2) were found to be even more stable than C-20.
Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations Erkoc, F; Yilmazer, M; Erkoç, Şakir (Elsevier BV, 2005-01-14) The structural and electronic properties of the equol molecule, an estrogenic isoflavone. have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital and density functional theory calculations. The geometry of the system has been optimized at the level of AMI method and the electronic properties have been calculated at the level of B3LYP functional.

Citation Formats

B. L. Türker, “Resemblance of molecules in contracted space,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 87–89, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62389.