Keywords: اسیدیته فاز گاز; Amino acids; Proton affinity; Gas-phase acidity; Kinetic method; DFT calculations
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Keywords: اسیدیته فاز گاز; Amino acids; Proton affinity; Gas-phase acidity; Kinetic method; DFT calculations;
Keywords: اسیدیته فاز گاز; Amino acids; Proton affinity; Gas-phase acidity; Kinetic method; DFT calculations
Keywords: اسیدیته فاز گاز; (Z)-cinnamic acid; Enthalpies of formation; Gas-phase acidity; EKM; B3LYP; G3; G4
Interaction of chitosan and chitin with Ni, Cu and Zn ions: A computational study
Keywords: اسیدیته فاز گاز; Thermochemistry; Enthalpy of interaction; Bond dissociation enthalpy; Gas-phase acidity; Metal complex
Gas-phase acidities of lysine homologues and proline analogs from the extended kinetic method
Keywords: اسیدیته فاز گاز; Amino acid; Gas-phase acidity; Kinetic method; Density functional theory
Bond activation in complexes of Pb(II) with 15 deprotonated amino acids: correlation with gas-phase acidity
Keywords: اسیدیته فاز گاز; Lead dication; Amino acids; Bond activation; Collision induced dissociation; Gas-phase acidity
Gas phase acidity of a cysteine residue in small oligopeptides
Keywords: اسیدیته فاز گاز; Gas-phase acidity; Deprotonation enthalpy; Cysteine; Oligopeptide; Kinetic method
Influence of metal complexation on acidity of cytosine nucleosides: Part I, Li+, Na+ and K+ cation
Keywords: اسیدیته فاز گاز; Gas-phase acidity; Alkali metal ion coordination; Sugar puckering mode; Cytosine nucleosides; NBO analysis; DFT
Theoretical calculation of heats of formation, bond dissociation energies, and gas-phase acidities of fluoromethanes, chloromethanes, and eight other monoderivatives of methane
Keywords: اسیدیته فاز گاز; Heat of formation; Bond dissociation energy; Gas-phase acidity; Derivatives of methane;
Deprotonation studies of Cu+-guanine and Cu2+-guanine complexes by theoretical investigation
Keywords: اسیدیته فاز گاز; Gas-phase acidity; Theoretical investigation; Electronic properties; NBO analysis;
Gibbs energies of formation of chlorinated benzoic acids and benzoates and application to their reductive dechlorination
Keywords: اسیدیته فاز گاز; Enthalpy of formation; Gas-phase acidity; pKa; Gibbs energy; Chlorinated benzoic acids; Chlorinated benzoates;
The role of conjugative interactions in acidic and basic character of five membered aromatic heterocyclics
Keywords: اسیدیته فاز گاز; Proton affinity; Gas-phase acidity; Heterocyclic molecules; Conjugative interactions; NBO;
Anchoring the gas-phase acidity scale: From formic acid to methanethiol
Keywords: اسیدیته فاز گاز; Gas-phase acidity; SIFT; Thiol; Acidity ladder
A semi-empirical and ab initio combined approach for the full conformational searches of gaseous lysine and lysine-H2O complex
Keywords: اسیدیته فاز گاز; Lysine conformer; Proton affinity; Gas-phase acidity; Zwitterions; Solvent effects;
Gas-phase acidities of thiocarboxylic acids
Keywords: اسیدیته فاز گاز; Gas-phase acidity; Thioacetic acid; Thiocarboxylic acid
Gas-phase acidities of the 20 protein amino acids
Keywords: اسیدیته فاز گاز; Gas-phase acidity; Amino acids; Extended kinetic method; Thermochemistry; Density functional theory calculations
Gas-phase acidities of aspartic acid, glutamic acid, and their amino acid amides
Keywords: اسیدیته فاز گاز; Aspartic acid; Glutamic acid; Gas-phase acidity; Proton transfer; G3MP2 molecular orbital theory
A computational study of the thermodynamic properties of sinapic and ferulic acids and their corresponding radical cations
Keywords: اسیدیته فاز گاز; Proton affinity; Gas-phase basicity; Gas-phase acidity; Sinapic acid; Ferulic acid;
Gas-phase acidity of sulfonamides: implications for reactivity and prodrug design
Keywords: اسیدیته فاز گاز; Acylation; Amino acid; Bioactive; Density functional theory; Gas-phase acidity; Peptide; Prodrug; Sulfonamide;