Thermophysical Investigations of the Polymorphous Phases of Calcium Carbonate

1. Results of thermodynamic and kinetic investigations for the different crystalline calcium carbonate phases and their phase transition data are reported and summarized (vaterite: V; aragonite: A; calcite: C). A→C: T _tr=455±10°C, Δ_tr H=403±8 J mol^–1 at T _tr, V→C: T _tr=320–460°C, depending on the way of preparation,Δ_tr H=–3.2±0.1 kJ mol^–1 at T _tr,Δ_tr H=–3.4±0.9 kJ mol^–1 at 40°C, S _V ^Θ= 93.6±0.5 J (K mol)^–1, A→C: E _A=370±10 kJ mol^–1; XRD only, V→C: E _A=250±10 kJ mol^–1; thermally activated, iso- and non-isothermal, XRD 2. Preliminary results on the preparation and investigation of inhibitor-free non-crystalline calcium carbonate (NCC) are presented. NCC→C: T _tr=276±10°C,Δ_tr H=–15.0±3 kJ mol^–1 at T _tr, T _tr – transition temperature, Δ_tr H – transition enthalpy, S ^Θ – standard entropy, E _A – activation energy. 3. Biologically formed internal shell of Sepia officinalis seems to be composed of ca 96% aragonite and 4% non-crystalline calcium carbonate. This revised version was published online in July 2006 with corrections to the Cover Date.     

Constant-volume combustion energy of the lead salts of 2HDNPPb and 4HDNPPb and their effect on combustion characteristics of RDX–CMDB propellant

The constant-volume combustion energies of the lead salts of 2-hydroxy-3,5-dinitropyridine (2HDNPPb) and 4-hydroxy-3,5-dinitropyridine (4HDNPPb), ΔU _c (2HDNPPb(s) and 4HDNPP(s)), were determined as –4441.92±2.43 and –4515.74±1.92 kJ mol^–1 , respectively, at 298.15 K. Their standard enthalpies of combustion, Δ_c ^m H θ(2HDNPPb(s) and 4HDNPPb(s), 298.15 K), and standard enthalpies of formation, Δ_r ^m H θ(2HDNPPb(s) and 4HDNPPb(s), 298.15 K) were as –4425.81±2.43, –4499.63±1.92 kJ mol^–1 and –870.43±2.76, –796.65±2.32 kJ mol^–1 , respectively. As two combustion catalysts, 2HDNPPb and 4HDNPPb can enhance the burning rate and reduce the pressure exponent of RDX–CMDB propellant.     

Effects of fused benzene rings on tautomerizations and inversions of benzo, azabenzo, and oxabenzocycloheptatrienes at theoretical levels

Biologically important bicyclic species, including 6H-, 6H-6-aza-, and 6-oxabenzocycloheptatrienes (in which the benzene moiety is fused meta with respect to the tetrahedral constituents: –CH₂–, –NH–, and –O–, respectively), show strong shifts of tautomerizations in favor of the corresponding tricyclic benzonorcaradienes (with ΔH values of −11.49, −14.55, and −19.20 kcal mol⁻¹, respectively), at B3LYP/6-311++G**//B3LYP/6-31G*, and MP2/6-311++G**//MP2/6-31G* levels, and at 298 K. In contrast, such shifts are strongly disfavored by the isomeric bicyclic species in which the benzene moieties are fused ortho or para with respect to –CH₂–, –NH–, and –O–, respectively. Hence for species with ortho benzene rings including 5H-, 5H-5-aza- and 5-oxabenzocycloheptatrienes, tautomerization ΔH values are 30.76, 31.89, and 25.27 kcal mol⁻¹, respectively, while for species with para fused benzene moieties including 7H-, 7H-7-aza-, and 7-oxabenzocycloheptatrienes, tautomerization ΔH values are 24.12, 26.00, and 19.55 kcal mol⁻¹, respectively. NICS calculations are successfully used to rationalize these results. The calculated energy barriers for inversion of the seven-membered rings of bicyclic species predict a dynamic nature for all the structures except for the virtually planar 6H-6-aza- and 6-oxabenzocycloheptatrienes. Finally, our theoretical data are compared to the experimental results where available. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

Radiolysis of N,N-dimethylhydroxylamine and its radiolytic liquid organics

N,N-dimethylhydroxylamine (DMHA) is a novel salt-free reducing reagent used in the separation U from Pu and Np in the reprocessing of power spent fuel. This paper reports on the radiolysis of aqueous DMHA solution and its radiolytic liquid organics. Results show that the main organics in irradiated DMHA solution are N-methyl hydroxylamine, formaldehyde and formic acid. The analysis of DMHA and N-methyl hydroxylamine were performed by gas chromatography, and that of formaldehyde was performed by ultraviolet–visible spectrophotometry. The analysis of formic acid was performed by ion chromatography. For 0.1–0.5 mol L⁻¹ DMHA irradiated to 5–25 kGy, the residual DMHA concentration is (0.07–0.47) mol L⁻¹, the degradation rate of DMHA at 25 kGy is 10.1–30.1%. The concentrations of N-methylhydroxylamine, formaldehyde and formic acid are (8.25–19.36) × 10⁻³, (4.20–36.36) × 10⁻³ and (1.35–10.9) × 10⁻⁴ mol L⁻¹, respectively. The residual DMHA concentration decreases with the increasing dose. The concentrations of N-methylhydroxylamine and formaldehyde increase with the dose and initial DMHA concentration, and that of formic acid increases with the dose, but the relationship between the concentration of formic acid and initial DMHA concentration is not obvious.     

Thermal properties of seed proteins

The sample of LiCoO₂ was synthesized, and the heat capacity was measured by adiabatic calorimetry between 13 and 300 K. The smoothed values of the heat capacity were calculated from the data. The thermodynamic functions, standard enthalpy, entropy and Gibbs energy, of LiCoO₂ were calculated from the heat capacity and the numerical values are tabulated at selected temperatures from 15 to 300 K. The heat capacity, enthalpy, entropy, and Gibbs energy at T=298.15 K are 71.57 J K^–1mol^–1, 9.853 kJ mol^–1, 52.45 J K^–1 mol^–1, –5.786 kJ mol^–1, respectively. This revised version was published online in August 2006 with corrections to the Cover Date.     

Thermochemical study of the solid complex Ho(PDC)3 (o-phen)

A novel solid complex, formulated as Ho(PDC)₃ (o-phen), has been obtained from the reaction of hydrate holmium chloride, ammonium pyrrolidinedithiocarbamate (APDC) and 1,10-phenanthroline (o-phen·H₂O) in absolute ethanol, which was characterized by elemental analysis, TG-DTG and IR spectrum. The enthalpy change of the reaction of complex formation from a solution of the reagents, Δ_rH_m^θ (sol), and the molar heat capacity of the complex, c_m, were determined as being –19.161±0.051 kJ mol^–1 and 79.264±1.218 J mol^–1 K^–1 at 298.15 K by using an RD-496 III heat conduction microcalorimeter. The enthalpy change of complex formation from the reaction of the reagents in the solid phase, Δ_rH_m^θ(s), was calculated as being (23.981±0.339) kJ mol^–1 on the basis of an appropriate thermochemical cycle and other auxiliary thermodynamic data. The thermodynamics of reaction of formation of the complex was investigated by the reaction in solution at the temperature range of 292.15–301.15 K. The constant-volume combustion energy of the complex, Δ_cU, was determined as being –16788.46±7.74 kJ mol^–1 by an RBC-II type rotating-bomb calorimeter at 298.15 K. Its standard enthalpy of combustion, Δ_cH_m^θ, and standard enthalpy of formation, Δ_fH_m^θ, were calculated to be –16803.95±7.74 and –1115.42±8.94 kJ mol^–1, respectively.     

Synthesis and Reactivity of Stannyloligosilanes IV [1]: From Hydrido Substituted Stannasilanes Towards Stannasiloxanes

Summary.  Hydrido substituted stannasilanes of the type or (Z = H, Me, Ph; R, R′ = alkyl, Ph) are accessible by reaction of either alkali metal stannides (MSn(Z)R ₂; M = Li, Na) with halogen substituted silanes (; X = F, Cl) or chlorostannanes (R ₂SnCl₂, Ph₃SnCl) and fluorosilanes in the presence of magnesium. Stannasilanes with halogen substituents at the silicon as well as the tin atom are formed by treatment of the hydrido substituted stannasilanes with CHCl₃ or CCl₄. The hydrido substituted stannasilanes decompose in contact with air to distannanes and siloxanes or to the linear ( ^t Bu₂Sn(–O– ^t Bu₂Si–OH)₂) and cyclic ((– ^t Bu₂Sn–O– ⁱ Pr₂Si–O–)₂) stannasiloxanes. Received November 29, 2001. Accepted (revised) January 16, 2002     

Modeling Ar and Kr matrix effect on the ν s (Cl–H) and ν l (Cl–H) of Cl–H···NH3 by the IEF-PCM method

Ar and Kr matrix effect on the geometry and Cl–H stretching (ν _s (Cl–H)) and librational (ν _l (Cl–H)) frequencies of the hydrogen-bonded complex Cl–H···NH₃ are simulated within the framework of polarizable continuum model with integral equation formalism (IEF-PCM) at B3LYP and MP2 levels of theory with the basis set 6-311++G(2df,2pd). Within the framework of B3LYP and IEF-PCM, the simulated gas phase, Ar, and Kr matrix ν _s (Cl–H) of the complex are 2140, 1684, and 1550 cm⁻¹, respectively, which deviate from the experimental values (~2200, 1371, and 1218 cm⁻¹) by −60, 313, and 332 cm⁻¹. Within the framework of MP2 and IEF-PCM, the gas phase, Ar, and Kr matrix ν _s (Cl–H) are calculated as 2366, 2037, and 1957 cm⁻¹ by the harmonic approximation, and as 2177, 1876, and 1665 cm⁻¹ by the full-dimensional anharmonic correction. The matrix effect modeling is of greater importance than the anharmonic correction in accounting for the large experimental gas phase to Ar or Kr matrix shift of the ν _s (Cl–H) (−829 or −982 cm⁻¹). Our calculations do not support the assignment of the 733.8 and 736.9 cm⁻¹ bands to the Ar and Kr matrix ν _l (Cl–H).     

Thermodynamic investigation of room temperature ionic liquid

The molar heat capacities of the room temperature ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate (BMIBF₄) were measured by an adiabatic calorimeter in temperature range from 80 to 390 K. The dependence of the molar heat capacity on temperature is given as a function of the reduced temperature X by polynomial equations, C _P,m (J K^–1 mol^–1)= 195.55+47.230 X–3.1533 X ²+4.0733 X ³+3.9126 X ⁴ [X=(T–125.5)/45.5] for the solid phase (80~171 K), and C _P,m (J K^–1 mol^–1)= 378.62+43.929 X+16.456 X ²–4.6684 X ³–5.5876 X ⁴ [X=(T–285.5)/104.5] for the liquid phase (181~390 K), respectively. According to the polynomial equations and thermodynamic relationship, the values of thermodynamic function of the BMIBF₄ relative to 298.15 K were calculated in temperature range from 80 to 390 K with an interval of 5 K. The glass translation of BMIBF₄ was observed at 176.24 K. Using oxygen-bomb combustion calorimeter, the molar enthalpy of combustion of BMIBF₄ was determined to be Δ_c H _m ^o= – 5335±17 kJ mol^–1. The standard molar enthalpy of formation of BMIBF₄ was evaluated to be Δ_f H _m ^o= –1221.8±4.0 kJ mol^–1 at T=298.150±0.001 K.     

Heat capacities and thermodynamic properties of 2-benzoylpyridine (C12H9NO)

The heat capacities of 2-benzoylpyridine were measured with an automated adiabatic calorimeter over the temperature range from 80 to 340 K. The melting point, molar enthalpy, Δ_fusH^m, and entropy, Δ_fusS^m, of fusion of this compound were determined to be 316.49±0.04 K, 20.91±0.03 kJ mol^–1 and 66.07±0.05 J mol^–1 K^–1, respectively. The purity of the compound was calculated to be 99.60 mol% by using the fractional melting technique. The thermodynamic functions (H_T–H_298.15) and (S_T–S_298.15) were calculated based on the heat capacity measurements in the temperature range of 80–340 K with an interval of 5 K. The thermal properties of the compound were further investigated by differential scanning calorimetry (DSC). From the DSC curve, the temperature corresponding to the maximum evaporation rate, the molar enthalpy and entropy of evaporation were determined to be 556.3±0.1 K, 51.3±0.2 kJ mol^–1 and 92.2±0.4 J K^–1 mol^–1, respectively, under the experimental conditions.     

Molecular Structure and Conformational Composition of 1-[(Methylthio)methyl]-2-nitrobenzene (MTMNB): A Theoretical and Experimental Study

The conformational composition of gaseous MTMNB and the molecular structures of the rotational forms have been studied by electron diffraction at 130^∘C aided by results from ab initio and density functional theory calculations. The conformational potential energy surface has been investigated by using the B3LYP/6-31G(d,p) method. As a result, six minimum-energy conformers have been identified. Geometries of all conformers were optimized using MP2/6-31G(d,p), B3LYP/6-31G(d,p), and B3LYP/cc-pVTZ methods. These calculations resulted in accurate geometries, relative energies, and harmonic vibrational frequencies for all conformers. The B3LYP/cc-pVTZ energies were then used to calculate the Boltzmann distribution of conformers. The best fit of the electron diffraction data to calculated values was obtained for the six conformer model, in agreement with the theoretical predictions. Average parameter values (r_a in angstroms, angle α in degrees, and estimated total errors given in parentheses) weighted for the mixture of six conformers are r(C–C) = 1.507(5), r(C–C)_{ring, av} = 1.397(3), r(C–S)_av = 1.814(4), r(C–N) = 1.495(4), r(N–O)_av = 1.223(3), ∠(C–C–C)_ring = 116.0–122.5, ∠ C6–C4–C7 = 118.2(4), ∠ C–C–S = 113.6(6), ∠ C–S–C = 98.5(12), ∠ N–C–C4 = 121.9(3), ∠(O–N–C)_av = 116.8(3), ∠ O–N–O = 127.0(4). Torsional angles could not be refined. Theoretical B3LYP/cc-pVTZ torsional angles for the rotation about C–N bond, φ_C−N, were found to be 30.5–36.5^∘ for different conformers. As to internal rotation about C–C and C–S bonds, values of φ_C−C = 68–118^∘ and φ_C−S = 66–71^∘ were obtained for the three most stable conformers with gauche orientation with respect to these bonds. Some conclusions of this work were presented in a short communication in Russ. J. Phys. Chem. 2005, 79, 1701.     

Simultaneous Determination of Tramadol and Acetaminophen in Human Plasma by LC–ESI–MS

This study presents a high-performance liquid chromatography–electrospray ionization–mass spectrometric (LC–ESI–MS) method for the simultaneous determination of tramadol and acetaminophen in human plasma using phenacetinum as the internal standard. After alkalization with saturated sodium bicarbonate, both compounds were extracted from human plasma with ethyl acetate and were separated by HPLC on a Hanbon LiChrospher CN column with a mobile phase of 10 mM ammonium acetate buffer containing 0.5% formic acid–methanol (40:60, v/v) at a flow rate of 1 mL min⁻¹. Analytes were determined using electrospray ionization in a single quadrupole mass spectrometer. LC–ESI–MS was performed in the positive selected-ion monitoring (SIM) mode using target ions at [M+H]⁺ m/z 264.3 for tramadol, [M+H]⁺ m/z 152.2 for acetaminophen and [M+H]⁺ m/z 180.2 for phenacetinum. Calibration curves were linear over the range of 5–600 ng mL⁻¹ for tramadol and 0.03–16 μg mL⁻¹ for acetaminophen. The inter-run relative standard deviations were less than 14.4% for tramadol and 12.3% for acetaminophen. The intra-run relative standard deviations were less than 9.3% for tramadol and 7.9% for acetaminophen. The mean plasma extraction recovery for tramadol and acetaminophen were in the ranges of 82.7–85.9 and 83.6–85.3%. The method was applied to study the pharmacokinetics of a new formulation of tramadol/acetaminophen tablet in healthy Chinese volunteers.     

Mixed conductivity and stability of A-site-deficient Sr(Fe,Ti)O<Subscript>3–δ</Subscript> perovskites

Deficiency in the A sublattice of perovskite-type Sr_{1– y} Fe_0.8Ti_0.2O_3–δ (y=0–0.06) leads to suppression of oxygen-vacancy ordering and to increasing oxygen ionic conductivity, unit cell volume, thermal expansion, and stability in CO₂-containing atmospheres. The total electrical conductivity, predominantly p-type electronic in air, decreases with increasing A-site deficiency at 300–700 K and is essentially independent of the cation vacancy concentration at higher temperatures. Oxygen ion transference numbers for Sr_{1– y} Fe_0.8Ti_0.2O_3–δ in air, estimated from the faradaic efficiency and oxygen permeation data, vary in the range from 0.002 to 0.015 at 1073–1223 K, increasing with temperature. The maximum ionic conductivity was observed for Sr_0.97Fe_0.8Ti_0.2O_3–δ ceramics. In the system Sr_0.97Fe_{1– x} Ti _x O_3–δ (x=0.1–0.6), thermal expansion and electron-hole conductivity both decrease with x. Moderate additions of titanium (up to 20%) in Sr_0.97(Fe,Ti)O_3–δ result in higher ionic conductivity and lower activation energy for ionic transport, owing to disordering in the oxygen sublattice; further doping decreases the ionic conduction. It was shown that time degradation of the oxygen permeability, characteristic of Sr(Fe,Ti)O_3–δ membranes and resulting from partial ordering processes, can be reduced by cycling of the oxygen pressure at the membrane permeate side. Thermal expansion coefficients of Sr_{1– y} Ti_{1– x} Fe _x O_3–δ (x=0.10–0.60, y=0–0.06) in air are in the range (11.7–16.5)×10^–6 K^–1 at 350–750 K and (16.6–31.1)×10^–6 K^–1 at 750–1050 K. Electronic Publication     

Thermochemical studies of phthalimide and two N-alkylsubstituted phthalimides (ALKYL=ETHYL AND n-PROPYL)

The standard (p⁰=0.1 MPa) molar enthalpies of formation, Δ_fH_m⁰, for crystalline phthalimides: phthalimide, N-ethylphthalimide and N-propylphthalimide were derived from the standard molar enthalpies of combustion, in oxygen, at the temperature 298.15 K, measured by static bomb-combustion calorimetry, as, respectively, – (318.0±1.7), – (350.1±2.7) and – (377.3±2.2) kJ mol^–1. The standard molar enthalpies of sublimation, Δ_cr^gH_m⁰, at T=298.15 K were derived by the Clausius-Clapeyron equation, from the temperature dependence of the vapour pressures for phthalimide, as (106.9±1.2) kJ mol^–1 and from high temperature Calvet microcalorimetry for phthalimide, N-ethylphthalimide and N-propylphthalimide as, respectively, (106.3±1.3), (91.0±1.2) and (98.2±1.4) kJ mol^–1. The derived standard molar enthalpies of formation, in the gaseous state, are analysed in terms of enthalpic increments and interpreted in terms of molecular structure.     

Utility of <Emphasis Type="Italic">π</Emphasis>-acceptor reagents for spectrophotometric determination of sulphonamide drugs via charge-transfer complex formation

A simple, sensitive and accurate spectrophotometric method for the determination of sulphonamides (sulphamethoxazole (SMZ), sulphaguanidine (SGD), sulphaquinoxaline sodium (SQX), sulphametrole (SMR), and sulphadimidine sodium (SDD)) has been developed. The charge-transfer reactions between sulphonamides as n-electron donors and 7,7,8,8-tetracyanoquinodimethane (TCNQ), 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ), and 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone (chloranilic acid, p-CLA) as π-acceptors resulting in highly coloured complexes were studied. Experimental conditions for these CT reactions were carefully optimised. Beer’s law is valid over the concentration ranges from 4–280 μg mL⁻¹, 4–260 μg mL⁻¹, 4–200 μg mL⁻¹, and 4–200 μg mL⁻¹ of SMZ, SGD, SQX, and SDD using DDQ reagent, respectively. While the calibration curves are linear in the concentration ranges from 4–180 μg mL⁻¹, 4–80 μg mL⁻¹, 4–60 μg mL⁻¹, 4–180 μg mL⁻¹, and 4–60 μg mL⁻¹ of SMZ, SGD, SQX, SMR, and SDD, respectively, using TCNQ reagent and from 4–380 μg mL⁻¹ and 4–300 μg mL⁻¹ of SQX and SDD, respectively, using p-CLA reagent, respectively. Different analytical parameters, namely molar absorptivity (ε), standard deviation, relative standard deviation, correlation coefficient, limit of detection, and limit of quantification, were calculated. The results obtained by the proposed methods are in good agreement with those obtained by the official method as indicated by the percent recovery values.     

Rapid simultaneous determination of four anthracene derivatives using a single non-linear variable-angle synchronous fluorescence spectrum

A rapid, simple and inexpensive spectrofluorimetric method has been developed for the simultaneous identification and quantification of anthracene (ANT), 9,10-dimethylanthracene (DIM), 2-aminoanthracene (AMI) and dibenz[ah]anthracene (DIB). A well-resolved spectrum for the mixture of these four compounds is obtained based on a single non-linear variable-angle synchronous scanning. The linear concentration ranges are 10–1000, 5–500, 50–1000 and 10–200 ng mL^–1 for ANT, DIM, AMI and DIB, respectively, at λ_ex/λ_em = 358/380, 399/408, 414/465 and 298/394 nm, respectively. The analyses are performed in cyclohexane. Recoveries of 90.0–111.0% in synthetic mixtures are obtained. The detection limits are 2.0 ng mL^–1 for DIM, 2.7 ng mL^–1 for ANT, 15.8 ng mL^–1 for AMI and 4.2 ng mL^–1 for DIB. The method has also been applied to several real water samples with satisfactory results. Received: 29 March 2000 / Revised: 30 June 2000 / Accepted: 4 July 2000     

Thermal Analysis of Manganese(II) Complexes With L-proline and L-hydroxyproline

The thermal decomposition reactions of manganese(II) complexes with L-proline and 4-hydroxy- L-proline were studied. The Mn(II) proline complex loses the water molecule at 40–95°C and then, heated above 250°C it decomposes in several steps to manganese oxide. The most appropriate kinetic equations for dehydration process are the geometrical R2 or R3 ones. They give a value of activation energy, E of about 95 kJmol^–1. The Mn(II) hydroxyproline complex loses the water molecules in two stages (70–110 and 110–230°C) and next it decomposes to manganese oxide in several steps. The R3 or D3 (three-dimensional diffusion) models are the most appropriate for the first stage of dehydration (E is about 155 kJ mol^–1). The second step of dehydration is limited by D3 mechanism (E=52 kJ mol^–1). This revised version was published online in August 2006 with corrections to the Cover Date.     

Determination of partial immersion enthalpy in the interaction of water and activated carbon

A way to calculate the enthalpic contributions of each component of the mixture of activated carbon and water to the immersion enthalpy using the concepts of the solution enthalpies is presented. By determining the immersion enthalpies of a microporous activated carbon in water, with values that are between –18.97 and −27.21 Jg⁻¹, from these and the mass ratio of activated carbon and water, differential enthalpies for the activated carbon, ΔH_DIFacH_{{\rm DIF}_{\rm ac}} and water, ΔH_DIFwH_{{\rm DIF}_{\rm w}} are calculated, and values between –15.95 and –26.81 Jg⁻¹ and between –19.14 and –42.45 Jg⁻¹, respectively are obtained. For low ratios of the mixture, the components’ contributions to the immersion enthalpy of activated carbon and water differ by 3.20 Jg⁻¹.     

Sulfurization of polymers

Polyethylene exhaustively sulfurized with elemental sulfur shows paramagnetic (spin concentration 2.7–9.7·10¹⁹ sp g⁻¹,g=2.0041–2.0045, ΔH=0.53–0.62 mT) and redox properties, which was demonstrated by both voltammetric and chemical methods (sodium reduction in liquid ammonia). The high concentration of unpaired electrons, the character of the electrochemical activity, and the chemical properties are in agreement with the presence in the polymers of polyconjugated ladder polythiophene and parquet polynaphtho-thienothiophene structures along with polyene-polysulfide blocks. The use of the polymers under consideration as an active cathode material in lithium batteries enables their repeated cycling with a specific charge capacitance of 150–340 mA hg⁻¹.     

A high performance method for thermodynamic study on the binding of copper ion and glycine with Alzheimer’s amyloid β peptide

The interaction of Cu²⁺ to the first 16 residues of the Alzheimer’s amyloid β peptide, Aβ(1–16) was studied by isothermal titration calorimetry at pH 7.2 and 37°C in aqueous solution. The Gholamreza Rezaei Behbehani (GRB) solvation model was used to reproduce the enthalpies of interactions of Aβ(1–16) with glycine, Gly+Aβ(1–16), and Cu²⁺ ions, Cu²⁺ +Aβ(1–16), over the whole range of Cu2+ concentrations. The binding parameters recovered from the solvation model were attributed to the structural change of Aβ(1–16) due to the glycine and Cu²⁺ interactions. It was found that there is a set of two identical binding sites for Cu²⁺ ions. p=2 indicates that the binding has positive cooperativity in the two binding sites. Aβ(1–16) structure is destabilized greatly as a result of binding to Cu²⁺ ions.