69 results on '"Raczyńska, Ewa D."'
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2. Symmetry in Acid-Base Chemistry
3. Structural and thermochemical consequences of prototropy and ionization for the biomolecule xanthine in vacuo
4. Push–Pull Effect on the Gas-Phase Basicity of Nitriles: Transmission of the Resonance Effects by Methylenecyclopropene and Cyclopropenimine π-Systems Substituted by Two Identical Strong Electron Donors
5. Quantum-Chemical Search for Keto Tautomers of Azulenols in Vacuo and Aqueous Solution
6. Quantitative description of bond lengths alternation for caffeine−effects of ionization, proton-transfer, and noncovalent interaction
7. Purine tautomeric preferences and bond-length alternation in relation with protonation-deprotonation and alkali metal cationization
8. Drug-like properties and complete physicochemical profile of pyrazine‑2‑amidoxime: A combined multi-experimental and computational studies
9. Effects of ionization and proton-transfer on bond length alternation in favored and rare isomers of isocytosine
10. Biguanide Antidiabetic Drugs: Imeglimin Exhibits Higher Proton Basicity but Smaller Lithium-Cation Basicity than Metformin in Vacuo
11. Effects of Positive and Negative Ionization on Prototropy in Pyrimidine Bases: An Unusual Case of Isocytosine
12. Quantum-chemical studies on the favored and rare isomers of isocytosine
13. Exceptionally High Proton and Lithium Cation Gas-Phase Basicity of the Anti-Diabetic Drug Metformin
14. Gas-phase basicity of aromatic azines: A short review on structural effects
15. The guanylated bioamine agmatine – A theoretical investigation of its structure and exceptional high basicity in the gas phase
16. Enhanced Basicity of Push–Pull Nitrogen Bases in the Gas Phase
17. Effects of ionization on stability of 1-methylcytosine — DFT and PCM studies
18. Experimental (FT‐IR) and theoretical (DFT) studies on prototropy and H‐bond formation for pyrazine‐2‐amidoxime
19. Crystalline pyrazine-2-amidoxime isolated by diffusion method and its structural and behavioral analysis in the context of crystal engineering and microbiological activity
20. DFT studies on the favored and rare tautomers of neutral and redox cytosine
21. Can Nitriles Be Stronger Bases Than Proton Sponges in the Gas Phase? A Computational Analysis
22. Exceptional proton affinities of push–pull nitriles substituted by the guanidino and phosphazeno groups
23. Geometric and energetic consequences of prototropy for adenine and its structural models – a review
24. Electron delocalization and relative stabilities for the favored and rare tautomers of hydroxyazines in the gas phase – A comparison with aminoazines
25. Geometric consequences of electron delocalization for adenine tautomers in aqueous solution
26. Effects of positive and negative ionization for 2-aminopyrimidine in the gas phase and in water solution
27. On relation between prototropy and electron delocalization for neutral and redox adenine – DFT studies
28. Variations of the tautomeric preferences and π-electron delocalization for the neutral and redox forms of purine when proceeding from the gas phase (DFT) to water (PCM)
29. Quantum-Chemical Studies on the Favored and Rare Tautomers of Neutral and Redox Adenine
30. Quantum-chemical studies of the consequences of one-electron oxidation and one-electron reduction for imidazole in the gas phase and water
31. DFT studies on one-electron oxidation and one-electron reduction for 2- and 4-aminopyridines
32. Consequences of one-electron oxidation and one-electron reduction for 4-aminopyrimidine—DFT studies
33. On the basicity and π-electron delocalization of ‘hexaazabenzene’ N6 – Quantum-chemical studies
34. Consequence of one-electron oxidation and one-electron reduction for aniline
35. Quantum-chemical studies of amide–iminol tautomerism for inhibitor of lactate dehydrogenase: Oxamic acid
36. On the Harmonic Oscillator Model of Electron Delocalization (HOMED) Index and its Application to Heteroatomic π-Electron Systems
37. Prototropy and π-electron delocalization for purine and its radical ions - DFT studies
38. Change of the favored routes of EI MS fragmentation when proceeding from N1, N1-dimethyl-N2-arylformamidines to 1,1,3,3-tetraalkyl-2-arylguanidines: substituent effects
39. Computational (MP2 and DFT) modeling of the substrate/inhibitor interaction with the LDH active pocket in the gas phase and aqueous solution: bimolecular charged (pyruvate/oxamate-guanidinium cation) and neutral adducts (pyruvic/oxamic acids-guanidine)
40. Stability, polarity, intramolecular interactions and π-electron delocalization for all eighteen tautomers rotamers of uracil. DFT studies in the gas phase
41. Tautomeric Equilibria and Pi Electron Delocalization for Some MonohydroxyarenesQuantum Chemical Studies
42. Low inversion energy barrier of cytisine NH group—an explanation for the FT-IR bands splitting
43. Tautomeric equilibria, H-bonding and π-electron delocalization ino-nitrosophenol. A B3LYP/6-311 + G(2df,2p) study
44. Experimental (FT-ICR) and theoretical (DFT) estimation of the basic site preference for the bidentate molecule 2-(β-aminoethyl)-pyridine: similarity with histamine
45. Spectral (DFT-IR, FT-IR and UV) similarities and differences between substrate (pyruvate) and inhibitor (oxamate) of lactic dehydrogenase (LDH)
46. Experimental (FT-IR and Raman) and theoretical (DFT) studies on the vibrational dynamics in cytisine
47. Experimental and Theoretical Evidence of Basic Site Preference in Polyfunctional Superbasic Amidinazine: N1,N1-Dimethyl-N2-β-(2-pyridylethyl)formamidine
48. Ab initio study of tautomerism and of basicity center preference in histamine, from gas phase to solution—comparison with experimental data (gas phase, solution, solid state)
49. Consequences of proton transfer in guanidine
50. Superbasic properties of the SN functional group
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