Thermodynamic and Ab Initio Analysis of the Controversial Enthalpy of Formation of Formaldehyde

ChemPhysChem ◽  
2006 ◽  
Vol 7 (5) ◽  
pp. 1119-1126 ◽  
Author(s):  
Gabriel da Silva ◽  
Joseph W. Bozzelli ◽  
Nadia Sebbar ◽  
Henning Bockhorn
Keyword(s):  
Ab Initio ◽  
Enthalpy Of Formation

Enthalpy of Formation of the Cyclopentadienyl Radical:  Photoacoustic Calorimetry and ab Initio Studies

2006 ◽  
Vol 110 (15) ◽  
pp. 5130-5134 ◽  
Author(s):  
Paulo M. Nunes ◽  
Filipe Agapito ◽  
Benedito J. Costa Cabral ◽  
Rui M. Borges dos Santos ◽  
José A. Martinho Simões
Keyword(s):  
Ab Initio ◽  
Enthalpy Of Formation ◽  
Photoacoustic Calorimetry ◽  
Cyclopentadienyl Radical

scholarly journals Инфракрасные спектры комплекса фторотан-триметиламин в сжиженном криптоне

2021 ◽  
Vol 129 (4) ◽  
pp. 454
Author(s):  
С.М. Меликова ◽  
К.С. Рутковский
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Enthalpy Of Formation ◽  
Fermi Resonance ◽  
Strong Increase ◽  
Ir Absorption ◽  
Ir Absorption Spectra ◽  
Anharmonic Interactions ◽  
The Enthalpy Of Formation

The IR absorption spectra of solutions of mixtures of halothane (C2HBrClF3) and trimethylamine ((CD3) 3N) in liquefied krypton were obtained and analyzed. Bands assigned to weak hydrogen-bonded complexes have been identified. The enthalpy of formation was estimated in a series of temperature experiments on the change in the integral intensities of the bands of monomers and complexes An extremely strong increase in the intensity of the second-order bands attributed to the first overtone of the bending CH vibrations of halothane was found. The effect is determined by strong anharmonic interactions of a resonant nature (Fermi resonance and Darling-Dennison resonance). The results of ab initio calculations reproduce the effects observed in the experiment.

Sign in / Sign up

Export Citation Format

Share Document