Browsing by Author "Serdaroglu, Goncagul"
Now showing items 1-9 of 9
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Ab Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepine
Serdaroglu, Goncagul; Ortiz, J. V. (SPRINGER/PLENUM PUBLISHERS, 2017)This research deals with some antiepileptic agents that are used to treat antiepileptic seizures. Stable conformational structures corresponding to potential energy minima for each molecule are determined in the gas phase ... -
A computational study on relationship between quantum chemical parameters and reactivity of the zwitterionic GABA and its agonists: Solvent effect
Serdaroglu, Goncagul (NATL INST SCIENCE COMMUNICATION-NISCAIR, 2017)The agonist activity of the title compounds on GABA(c) receptor as well as GABA uptake inhibition activity is reported. B3LYP/6-311++G(d,p) calculations have been performed to obtain the quantum chemical descriptors such ... -
Concise total synthesis of (+/-)-aspidospermidine and computational study: FT-IR, NMR, NBO, NLO, FMO, MEP diagrams
Serdaroglu, Goncagul; Uludag, Nesimi (ELSEVIER SCIENCE BV, 2018)Aspidospermidine is a member of the compound class known as aspidospermaten-type alkaloids. Aspidospermidine is among the most highly sought aspidosperma alkaloid targets because it comprises the basic skeletal features ... -
DFT and Ab Initio Computational Study on the Reactivity Sites of the GABA and its Agonists, Such as CACA, TACA, DABA, and Muscimol: In the Gas Phase and Dielectric Media
Serdaroglu, Goncagul (WILEY-BLACKWELL, 2011)The reactive behavior of GABA and its agonist molecules have been investigated using B3LYP hybrid density functional method at the 6-311++G** basis set level, in the gas phase and dielectric media. The calculations have ... -
A DFT Investigation on the Structure, Spectroscopy (FT-IR and NMR), Donor-Acceptor Interactions and Non-Linear Optic Properties of (+/-)-1,2-Dehydroaspidospermidine
Uludag, Nesimi; Serdaroglu, Goncagul (WILEY-V C H VERLAG GMBH, 2019)In this study, (+/-)-1,2-Dehydroaspidospermidine was analyzed by elemental analysis, H-1 and C-13 NMR, and FT-IR spectra. Also, because the starting geometry is essential to evaluate the structural, electronic, and spectral ... -
A DFT Study of Determination of the Reactive Sites of the Acetylcholine and Its Agonists: In the Gas Phase and Dielectric Medium
Serdaroglu, Goncagul (WILEY-BLACKWELL, 2011)The reactive behavior of acetylcholine and its agonist molecules have been investigated using B3LYP hybrid density functional method at the 6-311++G** basis set level, in the gas phase and aqueous phase. The calculations ... -
An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV-Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure
Uludag, Nesimi; Serdaroglu, Goncagul (ELSEVIER SCIENCE BV, 2018)This study examines the synthesis of azocino[4,3-b]indole structure, which constitutes the tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure of the strychnosalkaloid family. It has ... -
A novel synthesis of octahydropyrido[3,2-c]carbazole framework of aspidospermidine alkaloids and a combined computational, FT-IR, NMR, NBO, NLO, FMO, MEP study of the cis-4a-Ethyl-1(2hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c] carbazole
Uludag, Nesimi; Serdaroglu, Goncagul; Yinanc, Abdullah (ELSEVIER SCIENCE BV, 2018)In this study, we performed a novel synthesis of the octahydropyrido[3,2-c]carbazole derivative 6 from 1 in five steps with a 34% overall yield. We also developed a unique compound 2 by a cyclization reaction from the ... -
The synthesis and characterization of 1-(Allyl)-3-(2-methylbenzyl) benzimidazolium chloride: FT-IR, NMR, and DFT computational investigation
Serdaroglu, Goncagul; Sahin, Neslihan (ELSEVIER SCIENCE BV, 2019)A new N-heterocyclic carbene (NHC) salt was synthesized by the reaction of 1-allyl benzimidazole with 2-methyl benzyl chloride. The structure of N-heterocyclic carbene salt was determined by elemental analysis, FT-IR, H-1 ...