Gas-phase thermochemical properties of some tri-substituted phenols: A density functional theory study

Journal of Chemical Thermodynamics

Volumn 80, Issue , 2015, Pages 65-72

  Miranda, Margarida S ^a   Esteves Da Silva, Joaquim C G ^a   Liebman, Joel F ^b  

^a UNIVERSITY OF PORTO   (Portugal)

^b UNIVERSITY OF MARYLAND BALTIMORE COUNTY   (United States)

Author keywords

Acidity Adiabatic ionization enthalpy; Enthalpy of formation; Molecular structure; OH homolytic bond dissociation enthalpy; Tri substituted phenols

Indexed keywords

ACIDITY; CHEMICAL BONDS; DISSOCIATION; ENTHALPY; GASES; IONIZATION OF GASES; MOLECULAR STRUCTURE; PHENOLS; THERMOCHEMISTRY;

ADIABATIC IONIZATION; DENSITY FUNCTIONAL THEORY STUDIES; ENTHALPY OF FORMATION; HOMOLYTIC BONDS; STANDARD ENTHALPIES OF FORMATION; SUBSTITUTED PHENOL; THERMOCHEMICAL PARAMETERS; THERMOCHEMICAL PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 84907902612     PISSN: 00219614     EISSN: 10963626     Source Type: Journal    
DOI: 10.1016/j.jct.2014.08.025     Document Type: Article

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