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Theoretical thermochemistry: Entropies and heat capacities for organosilicon compounds part 3
Author(s) -
GuanZhi Ju,
GuangLu Ge
Publication year - 1996
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19960140103
Subject(s) - organosilicon , thermochemistry , chemistry , thermodynamics , standard enthalpy of formation , heat capacity , standard enthalpy change of formation , ab initio , computational chemistry , atmospheric temperature range , range (aeronautics) , enthalpy , organic chemistry , physics , materials science , composite material
Ab initio molecular orbital theory was used to compute entropies, heat capacities and other thermochemical properties for a new organosilicon compound H 2 SiNaF in the temperature range 300–1500 K. There is currently no information of this kind available about this compound. On the basis of the calculated heat capacities, we have fitted the temperature‐dependent functions for heat capacities to the forms ( a+bT+cT 2 ) and ( a'+b'T+c'T −2 ) in the range 300–1500 K. Furthermore, we calculated the equilibrium constants of conversions among the four configurations of this compound. Thus, a new way of determining thermodynamic data theoretically can be derived and is expected to be established.