Affiliation:
1. EGE ÜNİVERSİTESİ
2. EGE UNIVERSITY
3. ESKİŞEHİR TEKNİK ÜNİVERSİTESİ
Abstract
The chemical and biological activities are strongly related to the molecular structures and the media to which the molecules were subjected. Therefore, it is crucial to know the behaviors of molecular systems in the examined solvent media and their structural and reactivity properties. In the framework of this study, molecular and reactivity properties of some halogenated piperazine derivatives were undertaken by using the density functional theory. It was observed that halogen atoms have considerable effects on the behavior of piperazine molecule. Further, the atypical characteristic of fluorine affecting conformational preference is observed for di-halogenated piperazines with the same halogen atoms.
Publisher
Anadolu University Journal of Science and Technology – B Theoretical Sciences
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