할로겐화합물의 표준생성열의 계산

By using electrostatic model and simple bond additivity scheme a reasonable and simple method was developed for the estimation of standard enthalpy of formation $({\Delta}H_f\;^{\circ})$ of very polar compounds. The bond contributions to the enthalpy of formation for halomethanes were; ${\Delta}H_f\;^{\circ}(C-F)=-36.44\;kcal/mole,\;{\Delta}H_f\;^{\circ}(C-Cl)=-2.57\;kcal/mole,\;{\Delta}H_f\;^{\circ}(C-Br)=5.32\;kcal/mole,\;{\Delta}H_f\;^{\circ}(C-I)=19.18\;kcal/mole,\;and\;{\Delta}H_f\;^{\circ}(C-H)=-3.61\;kcal/mole$, respectively. Using these values and calculated electrostatic energies, the estimated ${\Delta}H_f\;^{\circ}$ values were estimated and found to be in good agreement with observed values. 정전기적모델과 결합의 단순한 부가성을 이용하여 아주 극성인 화합물의 표준생성열$({\Delta}H_f\;^{\circ})$를 계산하는 간단한 방법을 제안하였다. 이 ${\Delta}H_f\;^{\circ}$에 대한 할로메탄의 bond 기여도는 각각 ${\Delta}H_f\;^{\circ}(C-F)=-36.44\;kcal/mole,\;{\Delta}H_f\;^{\circ}(C-Cl)=-2.57\;kcal/mole,\;{\Delta}H_f\;^{\circ}(C-Br)=5.32\;kcal/mole,\;{\Delta}H_f\;^{\circ}(C-I)=19.18\;kcal/mole,\;and\;{\Delta}H_f\;^{\circ}(C-H)=-3.61\;kcal/mole$로 얻어졌고 이 갑들과 정전기적 에너지들로부터 계산한 ${\Delta}H_f\;^{\circ}$는 실험치와 잘 일치함을 보였다.