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Theoretical Study on the Reaction Mechanism of F_2+2HBr = 2HF+Br_2
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作者 SUN De-Sheng WANG Zun-Yao YANG Chun-Sheng 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第11期1328-1333,共6页
The gas phase reaction mechanism of F2 + 2HBr = 2HF + Br2 has been investigated by (U)MP2 at 6-311G** level, and a series of four-center and three-center transition states have been obtained. The reaction mechan... The gas phase reaction mechanism of F2 + 2HBr = 2HF + Br2 has been investigated by (U)MP2 at 6-311G** level, and a series of four-center and three-center transition states have been obtained. The reaction mechanism was achieved by comparing the activation energy of seven reaction paths, i.e. the dissociation energy of F2 is less than the activation energy of the bimolecular elementary reaction F2 + HBr → HF + BrF. Thus it is theoretically proved that the title reaction occurs more easily in the free radical reaction with three medium steps. 展开更多
关键词 (u)mp2 transition state reaction mechanism free radical reaction.
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硼-氮-呋喃氧五元环结构和芳香性理论研究
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作者 胡拖平 任福德 +1 位作者 任君 王文亮 《中北大学学报(自然科学版)》 CAS 北大核心 2010年第6期619-624,共6页
用(U)B3LYP和(U)MP2方法在6-311++G(d,p)水平上计算了含硼、氮和呋喃氧五元高能量材料优化构型、芳香性、生成焓、燃烧热、质子与负氢离子亲和势,得到了势能面上10个稳定的五元环化合物.所得到的五元环化合物均有较大的NICS值,... 用(U)B3LYP和(U)MP2方法在6-311++G(d,p)水平上计算了含硼、氮和呋喃氧五元高能量材料优化构型、芳香性、生成焓、燃烧热、质子与负氢离子亲和势,得到了势能面上10个稳定的五元环化合物.所得到的五元环化合物均有较大的NICS值,表明这些化合物具有较强的芳香性.作为高能材料,生成焓和燃烧热分别在37.7~134.8kJ/mol和10~31kJ/g范围内,均接近于三元硼氮高能材料的相应值.负氢离子亲和势比质子亲和势低,表明含硼、氮和呋喃氧五元化合物显碱性. 展开更多
关键词 五元环B2N2OHp (u)B3LYP mp2 芳香性 生成焓 燃烧热
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