141 related articles for article (PubMed ID: 16599591)
1. Cooperative and competitive effects of substituents at C1 and C4 on the barriers to ring inversion of 5,5-difluorobicyclo[2.1.0]pentanes.
Shelton GR; Hrovat DA; Borden WT
J Org Chem; 2006 Apr; 71(8):2982-6. PubMed ID: 16599591
[TBL] [Abstract][Full Text] [Related]
2. Theoretical calculations of the effects of 2-heavier group 14 element and substituents on the singlet-triplet energy gap in cyclopentane-1,3-diyls and computational prediction of the reactivity of singlet 2-silacyclopentane-1,3-diyls.
Abe M; Ishihara C; Tagegami A
J Org Chem; 2004 Oct; 69(21):7250-5. PubMed ID: 15471477
[TBL] [Abstract][Full Text] [Related]
3. Ab initio calculations of the potential surface for rearrangement of 2,2,3,3-tetrafluoromethylenecyclopropane to 1-(difluoromethylene)-2,2-difluorocyclopropane.
Wei H; Hrovat DA; Borden WT
J Am Chem Soc; 2006 Dec; 128(51):16676-83. PubMed ID: 17177417
[TBL] [Abstract][Full Text] [Related]
4. 2-Silyl group effect on the reactivity of cyclopentane-1,3-diyls. Intramolecular ring-closure versus silyl migration.
Abe M; Kawanami S; Ishihara C; Nojima M
J Org Chem; 2004 Aug; 69(17):5622-6. PubMed ID: 15307731
[TBL] [Abstract][Full Text] [Related]
5. Computational investigation of the conrotatory and disrotatory isomerization channels of bicyclo[1.1.0]butane to buta-1,3-diene: a completely renormalized coupled-cluster study.
Kinal A; Piecuch P
J Phys Chem A; 2007 Feb; 111(4):734-42. PubMed ID: 17249766
[TBL] [Abstract][Full Text] [Related]
6. DFT calculations on the effects of para substituents on the energy differences between singlet and triplet states of 2,2-difluoro-1,3-diphenylcyclopentane-1,3-diyls.
Zhang DY; Hrovat DA; Abe M; Borden WT
J Am Chem Soc; 2003 Oct; 125(42):12823-8. PubMed ID: 14558830
[TBL] [Abstract][Full Text] [Related]
7. Ring inversion dynamics of derivatives of thianthrene di- and tetraoxide.
Casarini D; Coluccini C; Lunazzi L; Mazzanti A
J Org Chem; 2006 Aug; 71(16):6248-50. PubMed ID: 16872212
[TBL] [Abstract][Full Text] [Related]
8. Ring inversion barrier of diazepam and derivatives: An ab initio study.
Paizs B; Simonyi M
Chirality; 1999; 11(8):651-8. PubMed ID: 10467317
[TBL] [Abstract][Full Text] [Related]
9. A B3LYP study of the effects of phenyl substituents on 1,5-hydrogen shifts in 3-(Z)-1,3-pentadiene provides evidence against a chameleonic transition structure.
Hayase S; Hrovat DA; Borden WT
J Am Chem Soc; 2004 Aug; 126(32):10028-34. PubMed ID: 15303877
[TBL] [Abstract][Full Text] [Related]
10. 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; 73(19):7586-92. PubMed ID: 18763823
[TBL] [Abstract][Full Text] [Related]
11. CASSCF and CASPT2 calculations on the cleavage and ring inversion of bicyclo[2.2.0]hexane find that these reactions involve formation of a common twist-boat diradical intermediate.
Hrovat DA; Borden WT
J Am Chem Soc; 2001 May; 123(17):4069-72. PubMed ID: 11457158
[TBL] [Abstract][Full Text] [Related]
12. Molecular structure, conformation, and potential to internal rotation of 2,6- and 3,5-difluoronitrobenzene studied by gas-phase electron diffraction and quantum chemical calculations.
Dorofeeva OV; Ferenets AV; Karasev NM; Vilkov LV; Oberhammer H
J Phys Chem A; 2008 Jun; 112(22):5002-9. PubMed ID: 18461918
[TBL] [Abstract][Full Text] [Related]
13. Curve-structured phenalenyl chemistry: synthesis, electronic structure, and bowl-inversion barrier of a phenalenyl-fused corannulene anion.
Nishida S; Morita Y; Ueda A; Kobayashi T; Fukui K; Ogasawara K; Sato K; Takui T; Nakasuji K
J Am Chem Soc; 2008 Nov; 130(45):14954-5. PubMed ID: 18937470
[TBL] [Abstract][Full Text] [Related]
14. Properties of stable organic bond-stretched non-Lewis molecules.
Zilberg S; Tsivion E; Haas Y
J Phys Chem A; 2008 Dec; 112(50):12799-805. PubMed ID: 18666764
[TBL] [Abstract][Full Text] [Related]
15. Pyramidal inversion mechanism of simple chiral and achiral sulfoxides: a theoretical study.
Marom H; Biedermann PU; Agranat I
Chirality; 2007 Jul; 19(7):559-69. PubMed ID: 17508397
[TBL] [Abstract][Full Text] [Related]
16. The reaction of tricarbon with acetylene: an ab initio/RRKM study of the potential energy surface and product branching ratios.
Mebel AM; Kim GS; Kislov VV; Kaiser RI
J Phys Chem A; 2007 Jul; 111(29):6704-12. PubMed ID: 17391012
[TBL] [Abstract][Full Text] [Related]
17. Experimental and computational studies of ring inversion of 1,4-benzodiazepin-2-ones: implications for memory of chirality transformations.
Lam PC; Carlier PR
J Org Chem; 2005 Mar; 70(5):1530-8. PubMed ID: 15730270
[TBL] [Abstract][Full Text] [Related]
18. Theoretical investigation of lone pair inversions, ring openings, and hydride shifts in O-methylated epoxides.
Schubert JW; Dudley TJ; Ohta BK
J Org Chem; 2007 Mar; 72(7):2452-9. PubMed ID: 17335233
[TBL] [Abstract][Full Text] [Related]
19. Computational studies of the thermal fragmentation of P-arylphosphiranes: have arylphosphinidenes been generated by this method?
Lam WH; Gaspar PP; Hrovat DA; Trieber DA; Davidson ER; Borden WT
J Am Chem Soc; 2005 Jul; 127(27):9886-94. PubMed ID: 15998095
[TBL] [Abstract][Full Text] [Related]
20. Rotation in biphenyls with a single ortho-substituent.
Mazzanti A; Lunazzi L; Minzoni M; Anderson JE
J Org Chem; 2006 Jul; 71(15):5474-81. PubMed ID: 16839125
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
