Artemenko A. Analysis of structure-property relationship on the base of molecular lattice models

Українська версія

Thesis for the degree of Candidate of Sciences (CSc)

State registration number

0401U000338

Thesis Registration Form

0401U000338.pdf

Applicant for

Specialization

  • 02.00.03 - Органічна хімія

19-01-2001

Specialized Academic Board

Д 41.219.02

Essay

Object of investigation: steroids, 1,4-benzodiazepines, monosubstituted benzenes, beta- diketonates of lanthanides, mentone derivatives. Aim of investigation: development and realization of the approach, which provides a generation of homogeneous system of structural parameters, which reflect local, integral and field characteristics of molecular structure. Methods of investigation and instruments: computer-based modeling. Theoretical results and novelty: approach to modeling of a spatial molecular structure is developed and realized, this approach provides a generation of homogeneous system of structural parameters, which reflect local, integral and field characteristics of molecular structure for effective solution of diverse "structure-property" tasks. Practical results and novelty: was detected that a presence of sp2-hybrid oxygen atom bonded with carbon atom С2 of steroid skeleton is an important factor for display of binding affinity of steroids to corticosteroid - binding globulin; was shown tha t on the base of lattice approach without carrying out of quantum-chemical computations we succeeded in building adequate statistic models which reflects the influence of structure of benzene derivatives on their ability to form charge-transfer complexes; shown that the increasing of luminescence intensity of beta- diketonates of lanthanides (III) promote fluoralkyl substituents, which creating the high lipophilicity field potential in chelat cycles region; for mentone derivatives displayed that three group of parameters determining a chirality, molecular shape and also their ability for intermolecular interactions allow quantitatively estimate an effectiveness of this compounds to produce a spiral regulating of nematic methophase. Subject and degree of introduction: application of present work results in education practice in universities of Ukraine. Efficiency of introduction caused due to the more perfect methods of searching structure-property relationship. Field of application: chemistry and medicine.

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