Browsing by Author "Tezer, Nurten"
Now showing items 1-5 of 5
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Conformation and tautomerizm of the 2-methyl-4-pyridin-2'-yl-1,5-benzodiazepine molecule. An ab initio study
Tezer, Nurten (SPRINGER, 2008)The protomeric tautomerizm and conformation of the 2-methyl-4-pyridin-2'-yl-1,5-benzodiazepine molecule were investigated, and its three neutral tautomers (B-1, B-2, B-3) and their rotamers (C-1, C-2, C-3) were considered. ... -
Density functional theory and ab-initio computational study of molecular structure, tautomerism, and geometrical isomerism of ethynyl-bridged dipyridinones: In the gas phase and dielectric media
Tezer, Nurten (ELSEVIER SCIENCE BV, 2009)The geometries and relative stabilities for the different isomers and tautomers of ethynyl-bridged dipyridinones were calculated with full geometry optimizations using DFT method. Solvent effects have been analysed using ... -
DFT study on metal-mediated uracil base pair complexes
Ungordu, Ayhan; Tezer, Nurten (ELSEVIER SCIENCE BV, 2017)The most stable of metal-mediated uracil base pair complexes were determined. Method was used density functional theory, B3LYP. The calculations of systems containing C, H, N, O were described by 6-311++G(d,p) and cc-PVTZ ... -
Effect on frontier molecular orbitals of substituents in 5-position of uracil base pairs in vacuum and water
Ungordu, Ayhan; Tezer, Nurten (WORLD SCIENTIFIC PUBL CO PTE LTD, 2017)The most stable structure of 5-substituted uracil base pairs and metal-mediated-5-substituted uracil complexes are determined. Density functional theory (DFT) method is used in the calculations which are carried out both ... -
The solvent (water) and metal effects on HOMO-LUMO gaps of guanine base pair: A computational study
Ungordu, Ayhan; Tezer, Nurten (ELSEVIER SCIENCE INC, 2017)The most stable structures of guanine dimer and metal-mediated guanine base pair complexes were determined both in vacuum and solvent (water). Density functional theory (DFT) method is generally used in the calculations. ...