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| F2+2HCl=2HF+Cl2反应机理的密度泛函理论（DFT）研究 |
| A Study on the Mechanism of the Reaction F2+2HCI=2HF+CI2 with Density Functional Theory（DFT） |
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| DOI： |
| 中文关键词: 卤素 氟 氯化氧 密度泛函理论 过渡态 |
| 英文关键词: Halogeon Fluorine HCl DFT Transition state |
| 基金项目:江苏省教委自然科学基金(JW970039) |
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| 中文摘要: |
| 用密度泛函理论（DFT）B3LYP 方法,在6-311G 基组下,计算研究了反应 F2+2HCl=2HF+Cl2的机理。求得各可能反应途径的系列过渡态,并通过振动分析和内禀反应坐标（IRC）分析加以证实。比较反应能垒（理论计算活化能）发现,题称反应若以分子与分子作用机理进行,则需克服的最大能垒为150.63kJ/mol;若以 F2分子先裂解为 F 原子再反应的机理进行,则需越过能垒154.82 kJ/mol。求得反应 F+HCl→HF+Cl 的线形和三角形两种过渡态,以三角形较稳定;求得反应 HCl+Cl→H+Cl2的两种过渡态,以线形较稳定。 |
| 英文摘要: |
| The mechanism of the reaction F2+2HCl=2HF+Cl2 has been investigated with density functional theory （DFT）at B3LYP/6—311G level.The transition states for all the possible reaction paths are obtained and verified by vibrational analyses and IRC calculations.Comparing the calculated barriers,it is found that the largest barrier for the mechanism of“molecule—molecule interaction”is 150.63kJ/mol while it is 154.82 kJ/mol for the mechanism in which F2 is cleaveged first and then the produced F atoms react with the other reactants.For reaction F+HCl→HF+Cl,two types of transition state are located.One is linear and the other is triangle which is more stable.Of two transition states for the reaction HCl+Cl→H+Cl2,the linear one is more stable. |
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