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Pure Appl. Chem., 1989, Vol. 61, No. 4, pp. 643-650

Ab initio and empirical computations of mechanism and stereoselectivity

K. N. Houk

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  • Saha Soumen, Roy Ram Kinkar, Pal Sourav: CDASE—A reliable scheme to explain the reactivity sequence between Diels–Alder pairs. Phys Chem Chem Phys 2010, 12, 9328. <>
  • Marakchi K., Kabbaj O.K., Komiha N., Chraı̈bi M.L.: Etude théorique des réactions de cycloaddition dipolaire-1,3 de la diphénylnitrilimine sur des dipolarophiles hautement fluorés. J FLUORINE CHEM 2001, 109, 163. <>
  • Fang De-Cai, Fu Xiao-Yuan, Peng Wang, Peiwang Zhu, Chuanguang Wang, Cheng Ye, Xu Shucheng, Wang Chengdong, Sha Guohe, Xie Jinchun, Yang Zhongzhi: Catalytic and substituent effects on cycloaddition reactions between isocyanates and aldehydes. Journal of Molecular Structure: THEOCHEM 1999, 459, 15. <>
  • Spino Claude, Pesant Marc, Dory Yves: Neues vom Diels-Alder-Übergangszustand. Angew Chem 1998, 110, 3454. <<3454::AID-ANGE3454>3.0.CO;2-5>
  • Tsirk Anders, Gronowitz Salo, Hörnfeldt Anna-Britta: Stereoselectivities of the intramolecular Diels-Alder reaction in the azanona- and azadecatriene series. Preparation of some polyhydroisoindoles, polyhydroisoquinolines, decahydropyrido[2,1-a]isoindoles and decahydro-2H-pyrido[1,2-b]isoquinolines. Tetrahedron 1998, 54, 9529. <>
  • Jursic Branko S.: Cycloaddition extrusion reactions in the preparation of pyrroles. A DFT-AM1 theoretical study. Journal of Molecular Structure: THEOCHEM 1996, 365, 55. <>
  • Yliniemel�� Ari, Konschin Henrik, Pietil�� Lars-Olof, Teleman Olle: A comparative study on energetics and mechanism of the ene reaction. Journal of Molecular Structure: THEOCHEM 1995, 334, 173. <>
  • Fang De-Cai, Fu Xiao-Yuan: Ab initio studies on the mechanism of the cycloaddition reaction between ketene and allene. Int J Quantum Chem 1994, 50, 93. <>
  • Scholz G., Wang Yi-Bo, Tao Fu-Ming, Pan Yuh-Kang, Jursic Branko S., Zdravkovski Zoran: HX �� MX3 molecules: heterodimer vapour ph ase complexes (M = B, Al; X = F, Cl) with halogen bridges. Journal of Molecular Structure: THEOCHEM 1994, 309, 227. <>
  • Jursic Branko S., Zdravkovski Zoran, Bodor Nicholas, Huang Ming-Ju, Harget Alan, Jorge Nelly, Peruchena N��lida, Cafferata L��zaro, Castro Eduardo A.: Comparison of AM1 and PM3 semiempirical to ab initio methods in the study of Diels-Alder reactions of butadiene and cyclopentadiene with cyanoethylenes. Journal of Molecular Structure: THEOCHEM 1994, 309, 249. <>
  • Sustmann Reiner, Sicking Willi, Quast Helmut: Analysis of an intermediate in a 1,3-dipolar cycloaddition of methylsulfonyl azide. J Comput Chem 1992, 13, 314. <>
  • Fang Decai, Fu Xiaoyuan: Ab initio study on the mechanism of cycloaddition reaction of ketene with methylenimine: A new reaction scheme. Int J Quantum Chem 1992, 43, 669. <>
  • Sustmann Reiner, Sicking Willi: Correlation of endo/exo selectivity in (4 + 2) cycloadditions of cyclic dienes with solvent effects. A self-consistent reaction field study. Tetrahedron 1992, 48, 10293. <>
  • Sustmann Reiner, Korth Hans-Gert, Nüchter Ursula, Siangouri-Feulner Joana, Sicking Willi: Are Charge-Transfer Complexes Intermediates in Diels-Alder Reactions? A Case Study of the Reaction of 1,2-Dimethylenecyclopentane with Tetracyanoethylene. Chem Ber 1991, 124, 2811. <>
  • Cummins Peter L., Gready Jill E.: Mechanistic aspects of biological redox reactions involving NADH 2: A combined semiempirical andab initio study of hydride-ion transfer between the NADH analogue, 1-methyl-dihydronicotinamide, and folate and dihydrofolate analogue substrates of dihydrofolate reductase. J Comput Chem 1990, 11, 791. <>
  • Sustmann Reiner, Sicking Willi, Felderhoff Michael: Ethoxyacetylene and ethyl vinyl ether, dipolarophiles of opposite regiochemistry in diazomethane cycloadditions. Tetrahedron 1990, 46, 783. <>