Watanabe, Toshio; Wang, Zun-Yao; Takahashi, Ohgi; Morihashi, Kenji; Kikuchi, Osamu published the artcile< Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes>, Application of C19H34O2, the main research area is systematic bond dissociation enthalpy polyhalogenated benzene.
The bond dissociation enthalpies (BDEs) of polyhalogenated benzenes were calculated by using the G2M(CC), B3LYP/6-311G(2df,p), and B3LYP/6-311G(d,p) methods. The BDEs of C-H and C-X (X = F, Cl, and Br) calculated by these three methods well reproduced the exptl. BDEs, within 1.2, 2.3, and 4.5 kcal/mol, resp. The anal. of the basis set dependence of the BDEs showed that the BDEs calculated by the B3LYP/6-311G(d,p) method are sufficient for the quant. discussion. An accurate and systematic set of the BDEs of polyhalogenated benzenes was thus obtained by B3LYP/6-311G(d,p) calculations The substitution effects on the BDEs of polyhalogenated benzenes were analyzed by using a linear scheme with and without the correction terms for steric effect. The resulting regression equation for the C-F BDEs well reproduced the calculated C-F BDEs even without the correction term for steric effect, but the regression equations for the C-Cl and C-Br BDEs needs the correction term for steric effect.
Journal of Molecular Structure: THEOCHEM published new progress about Ab initio methods (G2M(RCC)). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Application of C19H34O2.
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