Semiempirical Estimation of Standard Enthalpy of Formation for Halogen Substituted Hydrocarbons

[摘要] By using electrostatic model and simple bond additivity scheme a reasonable and simple method was developed for the estimation of standard enthalpy of formation (¥ÄHf¡Æ) of very polar compounds. The bond contributions to the enthalpy of formation for halomethanes were; ¥ÄHf¡Æ(C-F) = -36.44 kcal/mole, ¥ÄHf¡Æ(C-Cl) = -2.57 kcal/mole, ¥ÄHf¡Æ(C-Br) = 5.32 kcal/mole, ¥ÄHf¡Æ(C-I) = 19.18 kcal/mole, and¥ÄHf¡Æ(C-H) = -3.61 kcal/mole, respectively. Using these values and calculated electrostatic energies, the estimated ¥ÄHf¡Æ values were estimated and found to be in good agreement with observed values.

[学科分类] 化学（综合）