冯大诚
长期从事量子化学基础理论、应用量子化学和计算化学以及分子反应动力学基础理论和应用的研究
个性化签名
- 姓名:冯大诚
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学术头衔:
博士生导师
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学科领域:
物理化学
- 研究兴趣:长期从事量子化学基础理论、应用量子化学和计算化学以及分子反应动力学基础理论和应用的研究
冯大诚,男,1947年7 月生,教授,博导。1964-1970年在中国科学技术大学近代化学系学习,1978-1981年为山东大学物理化学专业研究生。1981年-今,山东大学理论化学研究所工作。
学术兼职:《结构化学》杂志编委。
长期从事量子化学基础理论、应用量子化学和计算化学以及分子反应动力学基础理论和应用的研究,在国内外著名学术刊物上发表论文80余篇。
主要的工作有:1)量子化学基础理论研究,包括多体问题和电子相关。2)分子反应动力学理论与应用,包括量子散射、统计理论和经典轨迹法。3)应用量子化学,包括主持完成了国家自然科学基金项目“酶催化的一碳单元转移反应机理及动力学的理论研究”、“活泼有机硅中间体的理论研究”以及在此基础上对一系列类硅系化合物及其反应的研究、正在进行中的国家自然科学基金项目“酶催化的beta-内酰胺类化合物水解反应的理论研究”。曾获国家自然科学三等奖(1997年)、国家教委科技进步一等奖(1997年),三次获国家教委科技进步二等奖(1986,1988,1991年),两次山东省科技进步三等奖(2000,2002)。
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139
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成果数
4
冯大诚, Dacheng Feng *, Ju Xie, Shengyu Feng
Chemical Physics Letters 396(2004)245-251,-0001,():
-1年11月30日
The structures and isomerization of silylenoid Ph2SiLi(OBu-t) were studied by density functional theory at B3LYP/6-31G(d) level. Four equilibrium structures and four isomeric transition states were located. Based on the B3LYP/6-31G(d) optimized geometries, the corresponding harmonic vibrational frequencies of transition states were obtained. The stability, reactivity and existence of various equilibrium structures were discussed.
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【期刊论文】Quantum chemical study of alcoholysis mechanism of N-methyl-1,2-thiazetidine-1,1-dioxide
冯大诚, Maoxia He, Feng Zhu, Dacheng Feng*, Zhengting Cai
Journal of Molecular Structure (Theochem) 674(2004)199-205,-0001,():
-1年11月30日
The alcoholysis of N-methyl-1,2-thiazetidine-1,1-dioxide has been investigated using ab initio and density functional theory. The geometries, energies and frequencies of reactants, intermediates, transition states and products are calculated. Our results indicate the alcoholysis of N-methyl 1,2-thiazetidine 1,1-dioxide proceeds via two reaction channels. Channel Ⅰ is the cleavage of bond C-S and producing N-methyl-N-ethyl amino-methyl sulfonate (P1, in Fig. 1) in which attacking of CH3OH and breaking of bond C-S are concerted. Channel Ⅱ is the cleavage of bond S-N and producing 2-(N-methyl) taurine methyl ester (P2, in Fig. 1) in which there are two reaction processes with two different mechanism: concerted and stepwise. The most favorite pathway for alcoholysis of N-methyl 1,2-thiazetidine 1,1-dioxide was found. The energy barrier of the cleavage of C-S bond and producing P1 is the highest among them. We think that this may be the possible reason of having no experimental evidence on the formation of product P1.
Quantum chemical study, Cleavage, Energy barrier
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【期刊论文】Quantum chemical study of alcoholysis mechanism of 1,2-thiazetidine 1,1-dioxide
冯大诚, Maoxia He, Feng Zhu, Dacheng Feng *, Zhengting Cai
Chemical Physics Letters 377(2003)13-19,-0001,():
-1年11月30日
The alcoholysis of 1,2-thiazetidine 1,1-dioxide has been investigated using ab initio and density functional theory at HF/6-31G*, MP2/6-31G*//HF/6-31G* and B3LYP/6-31G* levels. The geometries, energies and frequencies of all stationary points were calculated in detail. Solvent effects have been considered by means of a polarizable continuum model (PCM). Our results indicate the lcoholysis of 1,2-thiazetidine 1,1-dioxide proceeds via concerted mechanism and stepwise mechanism. In the stepwise mechanism, two possible reaction pathways can be followed whilst one possible reaction pathway can be followed in the concerted mechanism. The most favorite pathway for lcoholysis of 1,2-thiazetidine 1,1-dioxide was found.
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【期刊论文】Theoretical study on the one-carbon unit transfer from imidazolinium to 1,2-diaminobenzene
冯大诚, Congmin Kang a, b, Chuansong Qi a, Dacheng Feng a, *, Zhengting Cai a
Journal of Molecular Structure (Theochem) 579(2002)235-245,-0001,():
-1年11月30日
One-carbon unit transfer from l-aceyl-3-methylimidazolinium to 1,2-diaminobenzene has been studied using PM3 method. The structures of the intermediates and transition states have been optimized. The results show that there are two pathways to transfer the one-carbon unit, and each pathway consists of six steps. They are the combination of two reactants, proton migration, splitting of five-membered ring, formation of benzimidazole ring, another proton migration and separation of C-N bond. And the proton migrating step is the rate limiting step.
Imidazolinium, One-carbon unit transfer, Theoretical study, PM3 method
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