Theoretıcal Studıes On Acıd- Base Behavıour Of Some Alkyl Substıtuted Pyrıdıne Derıvatıves

Home Page
About
Submit A Journal
Submit A Conference
Submit Paper/Book
- Submit a Preprint
- Submit a Book
Contact

Eskişehir Osmangazi Üniversitesi Mühendislik ve Mimarlık Fakültesi Dergisi
Volume:24 Issue:2
Theoretıcal Studıes On Acıd- Base Behavıour Of Some Alkyl Substıtuted Pyrıdıne Derıvatıves

Theoretıcal Studıes On Acıd- Base Behavıour Of Some Alkyl Substıtuted Pyrıdıne Derıvatıves

Authors : Devrim ÖZÖĞÜT, Nevzat KALAFATÇIOĞLU

Pages : 145-166

View : 43 | Download : 12

Publication Date : 2011-12-30

Article Type : Research Paper

Abstract :The geometries, heat of formations (ǻHf), entropies (ǻS), proton affinities (PA), atomic charges (q), nucleophilicities (n), substituted constants (ı) and local electrophilic sensitivities (s), were calculated for some alkylated pyridine derivatives after full geometry optimization using AM1, PM3 and PM5 methods in both aqueous and gas phases for studied molecules. The calculated acidity constants, pKa values, were evaluated by means of searching the possible correlation between experimentally obtained results and the computed data.
Keywords : Pyridine derivatives, acidity, basicity, substituted pyridines, quantum chemical calculations

ORIGINAL ARTICLE URL

* There may have been changes in the journal, article,conference, book, preprint etc. informations. Therefore, it would be appropriate to follow the information on the official page of the source. The information here is shared for informational purposes. IAD is not responsible for incorrect or missing information.