DFT calculation on PBPXs: Their gas phase thermodynamic function and implication of Br substituted position

Thermochimica Acta

Volumn 487, Issue 1-2, 2009, Pages 49-53

  Wang, Haidong ^a   Liu, Hui ^a   Li, Cuicui ^a   Wang, Zunyao ^a   Yang, Guoying ^a  

^a JIAXING UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Number and position of Br atom substitution (NPBS); Polybrominated phenoxazines; Relative stability; Thermodynamic property

Indexed keywords

ATOMS; ORGANIC POLYMERS; PROBABILITY DENSITY FUNCTION; THERMODYNAMIC PROPERTIES; THERMODYNAMIC STABILITY; TRELLIS CODES;

CONSTANT PRESSURES; DENSITY FUNCTIONAL THEORY (DFT); DFT CALCULATIONS; GAS-PHASE; GAUSSIAN; ISODESMIC REACTIONS; LEAST-SQUARES METHODS; MOLAR HEAT CAPACITIES; NUMBER AND POSITION OF BR ATOM SUBSTITUTION (NPBS); OUTPUT DATUM; POLYBROMINATED PHENOXAZINES; RELATIVE STABILITY; STANDARD ENTHALPY OF FORMATIONS; STANDARD GIBBS ENERGIES; TEMPERATURE DEPENDENCES; THERMODYNAMIC FUNCTIONS; THERMODYNAMIC PARAMETERS;

DENSITY FUNCTIONAL THEORY;

EID: 61649093736     PISSN: 00406031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.tca.2008.12.030     Document Type: Article

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