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Bulgarian Journal of Physics
Print: 1310-0157 Online: 1314-2666
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RECOGNIZED BY THE EUROPEAN PHYSICAL SOCIETY 
Bulg. J. Phys. vol.27 no.2 (2000), pp. 058-061
Quantum Mechanical and Conformational Studies of a Series of Thiosemicarbazone and Thiosemicarbazide Derivatives on Their Toxicity
A. Altun1, M. Kumru2, A. Dimoglo1
1Fatih University, Faculty of Arts and Sciences, Physics Department, 34900 B.Cekmece, Istanbul, Turkey
2Gebze High Technology Institute, PK 141, 41400, Gebze, Turkey
go back1Fatih University, Faculty of Arts and Sciences, Physics Department, 34900 B.Cekmece, Istanbul, Turkey
2Gebze High Technology Institute, PK 141, 41400, Gebze, Turkey
Abstract. In this study, an effective method named Electron Topological Method (ETM) developed in order to overcome some shortcomings of other methods related to Structure Activity Relationships (SAR) investigation is introduced. The method uses both conformational data obtained after geometry optimization by using different optimization programs and electronic data obtained from semi-empirical Quantum Mechanical calculations. The results of the ETM application to the study of dermal toxicity in a series of thiosemicarbazone and thiosemicarbazide derivatives is given and discussed.