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Studies of the Mechanisms of Some Organic Reactions and Photoreactions by Semiempirical SCF MO Methods.

机译：用半经验sCF mO方法研究某些有机反应和光反应机理。

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摘要

Studies are reported of the mechanisms of some organic reactions and photoreactions by semiempirical SCF MO methods.

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作者
Dewar, M. J. S.;
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年度 1976
页码 1-15
总页数 15
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Organic compounds; Molecular orbitals; Molecular vibration; Computer programs; Reaction kinetics; Photochemical reactions; Chemical reactions; Reprints; Chemical reaction mechanisms; Self constant field molecular orbitals; MINDO molecular orbitals; SCF MO methods;

机译：有机化合物;分子轨道;分子振动;计算机程序;反应动力学;光化学反应;化学反应;重印;化学反应机理;自恒定场分子轨道; mINDO分子轨道; sCF mO方法;

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2. Reactions between Li Atoms and HX (X = F, Cl) Molecules: Semiempirical SCF MO and Matrix Isolation ESR Studies [J] . Paul H. Kasai The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第19期

机译：Li原子与HX（X = F，Cl）分子之间的反应：半经验SCF MO和基质分离ESR研究
3. 1,3,4-oxadiazoles as dienes in Diels-Alder reactions studied with AM1 semiempirical and hybrid density functional methods. Are 1,3,4-oxadiazoles practical synthones for the preparation of valuable organic materials? [J] . Branko S. Jursic Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 1998,第1a3期

机译：以AM1半经验和混合密度泛函方法研究Diels-Alder反应中的1,3,4-恶二唑为二烯。 1,3,4-恶二唑实用的合成碱用于制备有价值的有机材料吗？
4. Governing organic reactions through secondary orbital interactions. Semiempirical and density functional theory study of catalyzed cycloaddition reactions between pyrrole and ether dienophiles [J] . Branko S. Jursic Journal of the Chemical Society. Perkin Transactions 2 . 1999,第2期

机译：通过次级轨道相互作用控制有机反应。吡咯与醚二烯亲和体之间环加成反应的半经验和密度泛函理论研究
5. Reaction between Atoms and Small Molecules: Matrix Isolation ESR Studies and Modeling by Semiempirical SCF Calculations [C] . Paul H.Kasai Meeting on tunneling reaction and low temperature chemistry . 1998

机译：原子与小分子之间的反应：基质分离ESR研究和半经验SCF计算建模
6. Exploring potential energy surfaces and reaction mechanisms of inorganic molecules by computational methods. [D] . Joo, Hyun. 2005

机译：通过计算方法探索无机分子的势能面和反应机理。
7. Static and time-resolved step-scan Fourier transform infrared investigations of the photoreaction of halorhodopsin from Natronobacterium pharaonis: consequences for models of the anion translocation mechanism. [O] . C Hackmann, J Guijarro, I Chizhov, 2001

机译：静态和时间分辨的阶跃傅里叶变换红外光谱研究法老氏杆菌盐卤视紫红质的光反应：对阴离子转运机制模型的影响。
8. Photoreaction of Nitroso Compounds in Solution. Part XXXI. Mechanisms of Intramolecular Acid Catalyzed Cleavage Reactions and a Hydride Initiated Rearrangement of C-Nitroso Alkanes [O] . K. Somosekharen Pillay, Shi C. Chen, Thomas Mojelsky, 1975

机译：亚硝基化合物在溶液中的光学反应。第XXXI部分。分子内酸催化切割反应的机制和氢化物引发的C-硝基烷烃的重排
9. Mechanisms of Organic Photoreactions. [R] . hammond,george s. 1976

机译：有机光反应机理。

Studies of the Mechanisms of Some Organic Reactions and Photoreactions by Semiempirical SCF MO Methods.

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