| Quantum Chemical Study on the Thermolysis of Dicyanofuroxan |
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| 引用本文： | Yong Hong LI, Wen Yuan XU, Yi Yuan PENG, San Guo HONG and Sheng WANG(Department of Chemistry,Jiangxi Normal University,Nanchang 330027). Quantum Chemical Study on the Thermolysis of Dicyanofuroxan[J]. 中国化学快报, 1998, 0(2) |
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| 作者姓名： | Yong Hong LI Wen Yuan XU Yi Yuan PENG San Guo HONG and Sheng WANG(Department of Chemistry Jiangxi Normal University Nanchang 330027) |
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| 作者单位： | Department of Chemistry，Jiangxi Normal University，Nanchang 330027 |
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| 摘 要： | Recently,thegeometricandelectronicstrUctUreofdicyanofuroxan(3,4-dicyano-l,2,5-oxadiazole-2-oxide)wasstUdiedbyT.Pasinszkiandco-workers,usingabinitiocalcula-honattheHF/6-3lGlevelandx-raycyrstallograPhy.'Beforetheabovework,exPerdrientalstUdyhadsuggestedthatdicyanofuroxancanundergothermolyticcycloreversiontotWomolesofthenovelpenta-atondcmolecule,NCCNO,'whichisofpotentialastrophysicalinterest.Here,theresultSoftheorehcalstUdiesbyAMl'andPM3'methods,usingtheunrestrictedHartree-Fock(UHF)calc…
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Quantum Chemical Study on the Thermolysis of Dicyanofuroxan |
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| Yong Hong LI, Wen Yuan XU, Yi Yuan PENG, San Guo HONG and Sheng WANG. Quantum Chemical Study on the Thermolysis of Dicyanofuroxan[J]. Chinese Chemical Letters, 1998, 0(2) |
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| Authors: | Yong Hong LI Wen Yuan XU Yi Yuan PENG San Guo HONG Sheng WANG |
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| Abstract: | AM1 and PM3 methods using the unrestricted Hartree -Fock (UHF) calculations have been applied to study the thermolysis of dicyanofuroxan. The results obtained show that the reac-tion proceeds to product through a two-step pathway where the second one is the rate-determining step. |
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| Keywords: | transition state thermolysis dicyanofuroxan AM1 method PM3 method |
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