Yazar "Leszczynski, Jerzy" için listeleme
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Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents
Karabulut, Sedat; Leszczynski, Jerzy (Springer, 2013)Glucopyranose is the most stable form of glucose in solution. Identification of molecular structure of glucopyranose is very important because of its biological and synthetic significance; it is not an easy task because ... -
Combining ab initio calculations and Fourier-transform infrared (FT-IR) spectroscopy for quantitative analysis of multicomponent systems in solution: Tautomer proportions of ethyl acetoacetate
Karabulut, Sedat; Leszczynski, Jerzy (Elsevier Science Bv, 2014)A quantitative analysis method, combined experimental computational approach (CECA), has been developed and applied for the detection of tautomer ratios of ethyl acetoacetate (eaa) in three organic solvents (acetonitrile, ... -
Detection of tautomer proportions of dimedone in solution: A new approach based on theoretical and FT-IR viewpoint
Karabulut, Sedat; Namlı, Hilmi; Leszczynski, Jerzy (Springer, 2013)Molecular structures of stable tautomers of dimedone [5,5-dimethyl-cyclohexane-1,3-dione (1) and 3-hydroxy-5,5-dimethylcyclohex-2-enone (2)] were optimized and vibrational frequencies were calculated in five different ... -
A DFT-based QSAR study on inhibition of human dihydrofolate reductase
Karabulut, Sedat; Sizochenko, Natalia; Orhan, Adnan; Leszczynski, Jerzy (Elsevier Science Inc, 2016)Diaminopyrimidine derivatives are frequently used as inhibitors of human dihydrofolate reductase, for example in treatment of patients whose immune system are affected by human immunodeficiency virus. Forty-seven dicyclic ... -
Experimental and theoretical investigation of a novel mononuclear copper(II) azido compound with tridentate (NNO) schiff base
Karahan, Ahmet; Karabulut, Sedat; Kurtaran, Raif; Leszczynski, Jerzy (Elsevier Science BV, 2015)The tridentate (NNO) Schiff base (HL), has been prepared by the condensation of 2-(aminomethyl)pyridine with 5-chloro-salicylaldehyde. The mononuclear [N-(2-pyridylmethyl)-3-chloro-salicylaldiminato] (azido) copper(II) ... -
Modeling the intermolecular interactions: Molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide
Karabulut, Sedat; Namlı, Hilmi; Kurtaran, Raif; Yıldırım, Leyla Tatar; Leszczynski, Jerzy (Elsevier Science Inc, 2014)The title compound, N-3-hydroxyphenyl-4-methoxybenzamide (3) was prepared by the acylation reaction of 3-aminophenol (1) and 4-metoxybenzoylchloride (2) in THF and characterized by H-1 NMR, C-13 NMR and elemental analysis. ... -
Molecular structure of aurothioglucose: a comprehensive computational study
Karabulut, Sedat; Leszczynski, Jerzy (Pergamon-Elsevier Science Ltd, 2015)In order to investigate the molecular structure of aurothioglucose (ATG), six stable, well-known conformations of glucopyranose (Gp) have been computed and compared with Gp, thioglucopyranose (TGp), monomeric aurothioglucose ... -
A new hybrid (experimental-theoretical) quantitative method for detection of relative anomer concentrations in water
Karabulut, Sedat; Uysal, Devran; Leszczynski, Jerzy (Springer, 2016)A novel and inexpensive hybrid (combined experimental and theoretical) approach was used to quantitatively identify anomer proportions of d-glucose, d-galactose and d-mannose in water. The study involves three parts: ... -
Reduction of Aflatoxin B1 To Aflatoxicol: A Comprehensive DFT Study Provides Clues To İts Toxicity
Karabulut, Sedat; Paytakov, Guvanchmyrat; Leszczynski, Jerzy (Wiley-Blackwell, 2014)BACKGROUNDAflatoxicol (AFL) is one of most the important metabolites of aflatoxin B1 (AFB1). AFL can be formed through enzymatic or synthetic reduction of AFB1. Various experimental and theoretical studies have been focused ... -
Synthesis and anion binding properties of a urea-based molecular cleft
Başaran, İsmet; Wang, Xi; Alamgir, Azmain; Wang, Jing; Hague, Syed A.; Zhang, Yazhou; Powell, Douglas R.; Leszczynski, Jerzy (Pergamon-Elsevier Science Ltd, 2015)A new urea-based molecular cleft (L) derived from propylene-linked dipodal amine has been synthesized and its binding affinities for anions have been investigated by H-1 NMR and UV-vis spectroscopic titrations in DMSO. The ... -
Synthesis and anion binding studies of tris(3-aminopropyl)amine-based tripodal urea and thiourea receptors: proton transfer-induced selectivity for hydrogen sulfate over sulfate
Khansari, Maryam Emami; Johnson, Corey R.; Başaran, İsmet; Nafis, Aemal; Wang, Jing; Leszczynski, Jerzy; Hossain, Md. Alamgir (Royal Soc Chemistry, 2015)Tris(3-aminopropyl)amine-based tripodal urea and thiourea receptors, tris([(4-cyanophenyl)amino]propyl)-urea (L1) and tris([(4-cyanophenyl)amino]propyl)thiourea (L2), have been synthesized and their anion binding properties ...
