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Journal Abstract Search

208 related items for PubMed ID: 12772299

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  • 5. Transition states for the dimerization of 1,3-cyclohexadiene: a DFT, CASPT2, and CBS-QB3 quantum mechanical investigation.
    Ess DH, Hayden AE, Klärner FG, Houk KN.
    J Org Chem; 2008 Oct 03; 73(19):7586-92. PubMed ID: 18763823
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  • 6. A cornucopia of cycloadducts: theoretical predictions of the mechanisms and products of the reactions of cyclopentadiene with cycloheptatriene.
    Leach AG, Goldstein E, Houk KN.
    J Am Chem Soc; 2003 Jul 09; 125(27):8330-9. PubMed ID: 12837105
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  • 7. Reaction mechanism and chemoselectivity of intermolecular cycloaddition reactions between phenyl-substituted cyclopropenone ketal and methyl vinyl ketone.
    Qiao Y, Chu TS.
    J Org Chem; 2011 May 06; 76(9):3086-95. PubMed ID: 21438618
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  • 9. Addition reaction of adamantylideneadamantane with Br2 and 2Br2: a computational study.
    Islam SM, Poirier RA.
    J Phys Chem A; 2008 Jan 10; 112(1):152-9. PubMed ID: 18069807
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  • 11. A DFT study of Diels-Alder reactions of o-quinone methides and various substituted ethenes: selectivity and reaction mechanism.
    Wang H, Wang Y, Han KL, Peng XJ.
    J Org Chem; 2005 Jun 24; 70(13):4910-7. PubMed ID: 15960488
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  • 12. Electronic state of push-pull alkenes: an experimental dynamic NMR and theoretical ab initio MO study.
    Kleinpeter E, Klod S, Rudorf WD.
    J Org Chem; 2004 Jun 25; 69(13):4317-29. PubMed ID: 15202885
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  • 13. CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene.
    Murakami A, Kobayashi T, Goldberg A, Nakamura S.
    J Chem Phys; 2004 Jan 15; 120(3):1245-52. PubMed ID: 15268250
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  • 14. Molecular structures of Se(SCH3)2 and Te(SCH3)2 using gas-phase electron diffraction and ab initio and DFT geometry optimisations.
    Fleischer H, Wann DA, Hinchley SL, Borisenko KB, Lewis JR, Mawhorter RJ, Robertson HE, Rankin DW.
    Dalton Trans; 2005 Oct 07; (19):3221-8. PubMed ID: 16172648
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  • 15. Do penta- and decaphospha analogues of lithocene anion and beryllocene exist? Analysis of stability, structure, and bonding by hybrid density functional study.
    Malar EJ.
    Inorg Chem; 2003 Jun 16; 42(12):3873-83. PubMed ID: 12793825
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  • 16. Theoretical analysis of concerted and stepwise mechanisms of Diels-Alder reactions of butadiene with silaethylene and disilene.
    Wakayama H, Sakai S.
    J Phys Chem A; 2007 Dec 27; 111(51):13575-82. PubMed ID: 18052348
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  • 17. Selectivity in the oxidative addition of C-S bonds of substituted thiophenes to the (C5Me5)Rh(PMe3) fragment: a comparison of theory with experiment.
    Ateşin TA, Jones WD.
    Inorg Chem; 2008 Dec 01; 47(23):10889-94. PubMed ID: 18959365
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  • 18. Computational study of the aminolysis of anhydrides: effect of the catalysis to the reaction of succinic anhydride with methylamine in gas phase and nonpolar solution.
    Petrova T, Okovytyy S, Gorb L, Leszczynski J.
    J Phys Chem A; 2008 Jun 12; 112(23):5224-35. PubMed ID: 18491887
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  • 19. An ab initio and density functional theory study of the structure and bonding of sulfur ylides.
    Standard JM, Copack BA, Johnson TK, Przybyla DE, Graham SR, Steidl RJ.
    J Phys Chem A; 2008 Jan 17; 112(2):336-41. PubMed ID: 18085760
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  • 20. Theoretical study of the highly diastereoselective 1,3-dipolar cycloaddition of 1,4-dihydropyridine-containing azomethine ylides to [60]fullerene (Prato's reaction).
    Alvarez A, Ochoa E, Verdecia Y, Suárez M, Solá M, Martín N.
    J Org Chem; 2005 Apr 15; 70(8):3256-62. PubMed ID: 15822989
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