Journal of Computational Methods in Molecular Design

Abstract

Thermochemistry of organic, heteroorganic and inorganic species.The enthalpies of formation for halogenides of some A=B=C and A=B=C=D molecules

Author(s): Alexander V.Golovin, Dmitry A.Ponomarev, Viatcheslav V.Takhistov

By application of empirical and semi-empirical methods the enthalpies of formation for series of XN=C=Y molecules (X = F, Cl, Br, I; Y = O, S, Se) were calculated. Empirical procedures was used for calculation of enthalpies of formation for X=C=C=X molecules with X = O, S, Se. The possibility of synthesis of carbon monoxide dimer O=C=C=O is discussed.

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