a thermodynamic study of copper ions by jack bean urease (jbu) was carried out at two temperatures of 27 and 37?c in tris buffer (30 mm; ph=7.0) using an isothermal titration calorimetry. there is a set of twelve identical and non-interacting binding sites for copper ions. the intrinsic dissociation equilibrium constant and the molar enthalpy of binding are 285 µm and ?15.2 kj/mol at 27?c and 3...

We obtain gas-phase homolytic Al–H bond dissociation enthalpies (BDEs) at the CCSD(T)/CBS level for a set of neutral aluminium hydrides (which we refer to as AlHBDE dataset). The BDEs in this dataset differ by much 79.2 kJ mol−1, with (H2B)2Al–H having lowest BDE (288.1 mol−1) and (H2N)2Al–H largest (367.3 mol−1). These results show that substitution least one –AlH2 or –BH2 substituent exerts f...

As a typical toxic organophosphate and emerging contaminant, tris(2-chloroethyl) phosphate (TCEP) is resistant to conventional water treatment processes. Studies on advanced oxidation processes (AOPs) degrade TCEP have received increasing attention, but the detailed mechanism not yet fully understood. This study investigated mechanistic details of degradation promoted by OH using density functi...

Electron transfer from K atoms to oriented CH3CN, CH3NC, and CCl3CN is studied in crossed beams at energies near the threshold for forming an ion pair. For the methyl compounds, the dominant ions are K+ and CN-; the steric asymmetry is very small and energy-independent, characteristic of sideways attack with the electron apparently entering the π*CN antibonding orbital. Migration of the electro...

A mononuclear high-valent trans-dioxoruthenium(VI) complex, trans-[Ru(VI)(TMC)(O)2](2+) (TMC = 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane), was synthesized and characterized by various spectroscopic techniques and X-ray crystallography. The reactivity of the trans-[Ru(VI)(TMC)(O)2](2+) complex was investigated in hydride transfer and hydrogen atom transfer reactions. The mechanism o...

A thermodynamic study of copper ions by jack bean urease (JBU) was carried out at two temperatures of 27 and 37?C in Tris buffer (30 mM; pH=7.0) using an isothermal titration calorimetry. There is a set of twelve identical and non-interacting binding sites for copper ions. The intrinsic dissociation equilibrium constant and the molar enthalpy of binding are 285 µM and ?15.2 kJ/mol at 27?C and 3...

thermodynamic study on the interaction of β-cd with poly ethylene oxide and poly acrylic acid was performed by isothermal titration calorimetry at 298k. when β-cd is added to the interpolymer complex, competition is created between host-guest and hydrogen bond. enthalpy of interaction between the β-cd and interpolymer complex was calculated using the extended solvation theory. p=1 shows that wi...

Recent in vivo and in vitro experiments indicated that methoxylated polybrominated diphenyl ethers (MeO-PBDEs) can be biotransformed into hydroxylated PBDEs (HO-PBDEs) that are more toxic than PBDEs and MeO-PBDEs. Nevertheless, the enzymatic transformation mechanism is not clear. We hypothesized that cytochrome P450 enzymes (CYPs) play a key role in the transformation and employed the density f...

The photoelectron spectrum of the anilinide ion has been measured. The spectrum exhibits a vibrational progression of the CCC in-plane bending mode of the anilino radical in its electronic ground state. The observed fundamental frequency is 524 ± 10 cm(-1). The electron affinity (EA) of the radical is determined to be 1.607 ± 0.004 eV. The EA value is combined with the N-H bond dissociation ene...