Structural and Thermodynamic Properties of Hydrogen-Bonded Solids

Accurate thermodynamic properties of gas phase hydrogen bonded complexes.

We have measured the infrared spectra of ethanol·dimethylamine and methanol·dimethylamine complexes in the 299-374 K temperature range, and have determined the enthalpy of complex formation (ΔH) to be -31.1 ± 2 and -29.5 ± 2 kJ mol(-1), respectively. The corresponding values of the Gibbs free energy (ΔG) are determined from the experimental integrated absorbance and a calculated oscillator stre...

Structural and thermodynamic properties of Alumina

We have investigated the electronic structure and thermodynamic properties of supercell of the -Al2O3 by first-principles calculation in framework of density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) with generalized gradient approximation (GGA) and by quasi-harmonic Debye model. Our calculated value for direct band gap of α-Al2O3 is 7.2 eV which i...

Hydrogen in R2Fe17 intermetallic compounds: Structural, thermodynamic, and magnetic properties

Hydrogen-Bonded Porphyrinic Solids: Supramolecular Networks of Octahydroxy Porphyrins

Symmetrically substituted octahydroxy porphyrins, tetrakis(3′,5′-dihydroxyphenyl)porphyrin, H2T(3′,5′DHP)P, tetrakis(2′,6′-dihydroxyphenyl)porphyrin, H2T(2′,6′-DHP)P, and their Zn(II) and Mn(III) derivatives have been developed as building blocks for supramolecular hydrogen-bonded networks. The crystal structures of a series of these porphyrins exhibit unique structural features through assembl...

structural and thermodynamic properties of alumina

we have investigated the electronic structure and thermodynamic properties of supercell of the
-al2o3 by first-principles calculation in framework of density functional theory (dft) and full potential linearized augmented plane wave (fp-lapw) with generalized gradient approximation (gga) and by quasi-harmonic debye model. our calculated value for direct band gap of α-al2o3 is 7.2 ev which is v...