Thermochemistry of 2- and 3-acetylthiophenes: calorimetric and computational study.

Thermochemistry of the alkali feldspars : Calorimetric study of the entropy 3 relations in the low albite – low microcline series

Computational Study of the Mechanism, Reaction Rate and Thermochemistry of Atmospheric Oxidation of Methylamine with Singlet Oxygen

The reaction of CH₃NH₂ with O₂ on the singlet potential energy surfaces (PES) was carried out using the B3LYP, CCSD(T) and G3B3 theoretical approaches along with 6-311++G(3df,3pd) basis set. The suggested mechanism for the title reaction consists of one pre-reactive complex. From the pre-reactive complex, nine types of products, CH2NH+H2O2, CH3NH+OOH,...

Calorimetric studies of the energetics of order-disorder in the system Mg1–xFexCa(CO3)2

Thermochemistry Facility, Department of Chemical Engineering and Materials Science, University of California at Davis, Davis, California 95616, U.S.A. Department of Earth, Space, and Environmental Sciences, Piedmont College, Demorest, Georgia 30535, U.S.A. Department of Geosciences, State University of New York at Stony Brook, Stony Brook, New York 11794, U.S.A. Sandia National Laboratories, Al...

Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds.

To achieve a kilojoules-per-mole level of accuracy consistently in computational thermochemistry, the inclusion of post-CCSD(T) correlation effects cannot be avoided. Such effects are included in the W4 and HEAT computational thermochemistry protocols. The principal bottleneck in carrying out such calculations for larger systems is the evaluation of the T(3)-(T) term. We propose a cost-effectiv...

Metal ions binding study on human growth hormone by isothermal titration calorimetric method

The interaction of hGH with some metal ions ( ) at 27°C in NaC1 solution, 50 mM was studied using Isothermal titration calorimetry. There is a set of three identical and non-interacting binding sites for binding of all these metal ions, expect . The intrinsic association equilibrium constants () are not very different for  and , and also their molar enthalpies of binding (KJ/mol for  and  KJ/mo...