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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 24, Number 2
JKCSEZ 24(2)
April 20, 1980 

 
Title
Semiempirical Estimation of Standard Enthalpy of Formation for Halogen Substituted Hydrocarbons

할로겐화합물의 표준생성열의 계산
Author
Kwang Yul Choo, Pil Heui Lee

주광렬, 이필희
Keywords
Abstract
정전기적모델과 결합의 단순한 부가성을 이용하여 아주 극성인 화합물의 표준생성열(ΔHf°)를 계산하는 간단한 방법을 제안하였다. 이 ΔHf°에 대한 할로메탄의 bond 기여도는 각각 ΔHf°(C-F) = -36.44 kcal/mole, ΔHf°(C-Cl) = -2.57 kcal/mole, ΔHf°(C-Br) = 5.32 kcal/mole, ΔHf°(C-I) = 19.18 kcal/mole, andΔHf°(C-H) = -3.61 kcal/mole로 얻어졌고 이 갑들과 정전기적 에너지들로부터 계산한 ΔHf°는 실험치와 잘 일치함을 보였다.

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

Page
108 - 114
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