Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study

Journal of Chemical Thermodynamics

Volumn 58, Issue , 2013, Pages 117-128

  Simmie, John M ^a   Somers, Kieran P ^a   Metcalfe, Wayne K ^a   Curran, Henry J ^a  

^a NATIONAL UNIVERSITY OF IRELAND   (Ireland)

Author keywords

Biofuels; Biomass conversion; Enthalpies of formation; Entropies; High level model chemistries; Specific heats at constant pressure

Indexed keywords

BIOMASS CONVERSION; CBS-APNO; CBS-QB3; CHEMICAL LITERATURE; COMPOSITE MODELS; CONSTANT PRESSURES; ENTHALPIES OF FORMATION; HIGH-LEVEL MODELS; SUBSTITUENT EFFECT;

AROMATIC COMPOUNDS; BIOCONVERSION; BIOFUELS; ENTHALPY; ENTROPY; ORGANIC POLLUTANTS; SPECIFIC HEAT; THERMOCHEMISTRY;

ELECTRIC CIRCUIT BREAKERS;

EID: 84870666585     PISSN: 00219614     EISSN: 10963626     Source Type: Journal    
DOI: 10.1016/j.jct.2012.10.020     Document Type: Article

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