Browsing by Author "Hülya Yekeler"
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Ab initio study of the protometric tautomerism of adenine
Hülya Yekeler; Nihat Karakuş (1999)Eight tautomers of adenine have been studied by using ab initio theory in the gas phase and in solution. Their stability order has been determined by using the HF/3-21G approximation. The HF/3-21G level calculations predict ... -
Solvent effects on structural properties of 2-pyrrolidinone
Hülya Yekeler; Refik Özkan; Alaattin Güven (1998)Ab initio moleküler orbital yöntemleri kullanılarak, gaz ve sıvı fazda 2-pirrolidon molekülünün keto (I), zwitterion (II) ve enol(III) şeklindeki yapılarının bazı yapısal özellikleri incelendi. Her iki fazda da keto halinin ... -
Theoretical investigation of the E/Z isomerization and molecular geometries of enamines
Nihat Karakuş; Hülya Yekeler (1999)The E/Z İsomerization of some simple enamines (H2NCH=CHR, R=NO2, CHO, CN, COCH3, COOH) has been investigated by means of quantum-chemical calculations at the HF level using 6-31G* and 6-31+G** basis sets. The single- point ...