166 related articles for article (PubMed ID: 20481497)
1. A clear correlation between the diradical character of 1,3-dipoles and their reactivity toward ethylene or acetylene.
Braida B; Walter C; Engels B; Hiberty PC
J Am Chem Soc; 2010 Jun; 132(22):7631-7. PubMed ID: 20481497
[TBL] [Abstract][Full Text] [Related]
2. Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models.
Ess DH; Houk KN
J Am Chem Soc; 2008 Aug; 130(31):10187-98. PubMed ID: 18613669
[TBL] [Abstract][Full Text] [Related]
3. Dynamics of 1,3-dipolar cycloadditions: energy partitioning of reactants and quantitation of synchronicity.
Xu L; Doubleday CE; Houk KN
J Am Chem Soc; 2010 Mar; 132(9):3029-37. PubMed ID: 20148587
[TBL] [Abstract][Full Text] [Related]
4. Ozone and Other 1,3-Dipoles: Toward a Quantitative Measure of Diradical Character.
Braïda B; Galembeck SE; Hiberty PC
J Chem Theory Comput; 2017 Jul; 13(7):3228-3235. PubMed ID: 28590736
[TBL] [Abstract][Full Text] [Related]
5. Second hyperpolarizability (gamma) of singlet diradical system: dependence of gamma on the diradical character.
Nakano M; Kishi R; Nitta T; Kubo T; Nakasuji K; Kamada K; Ohta K; Champagne B; Botek E; Yamaguchi K
J Phys Chem A; 2005 Feb; 109(5):885-91. PubMed ID: 16838960
[TBL] [Abstract][Full Text] [Related]
6. Diradical-singlet character of 1,3-dipoles affects reactivity of 1,3-dipolar cycloaddition reactions and intramolecular cyclization.
Fiorot RG; Vilhena FS; Carneiro JWM
J Mol Model; 2019 Sep; 25(10):306. PubMed ID: 31494732
[TBL] [Abstract][Full Text] [Related]
7. Can aromaticity coexist with diradical character? An ab initio valence bond study of S2N2 and related 6π-electron four-membered rings E2N2 and E4(2+) (E=S, Se, Te).
Braïda B; Lo A; Hiberty PC
Chemphyschem; 2012 Feb; 13(3):811-9. PubMed ID: 22275164
[TBL] [Abstract][Full Text] [Related]
8. Multireference character of 1,3-dipolar cycloaddition of ozone with ethylene and acrylonitrile.
Saito T; Nishihara S; Kataoka Y; Nakanishi Y; Kitagawa Y; Kawakami T; Yamanaka S; Okumura M; Yamaguchi K
J Phys Chem A; 2010 Nov; 114(45):12116-23. PubMed ID: 20979405
[TBL] [Abstract][Full Text] [Related]
9. Dynamics of 1,3-dipolar cycloaddition reactions of diazonium betaines to acetylene and ethylene: bending vibrations facilitate reaction.
Xu L; Doubleday CE; Houk KN
Angew Chem Int Ed Engl; 2009; 48(15):2746-8. PubMed ID: 19235191
[TBL] [Abstract][Full Text] [Related]
10. Extraordinary Difference in Reactivity of Ozone (OOO) and Sulfur Dioxide (OSO): A Theoretical Study.
Lan Y; Wheeler SE; Houk KN
J Chem Theory Comput; 2011 Jul; 7(7):2104-11. PubMed ID: 26606482
[TBL] [Abstract][Full Text] [Related]
11. Thioformaldehyde S-methylide and thioacetone S-methylide: an ab initio MO study of structure and cycloaddition reactivity.
Sustmann R; Sicking W; Huisgen R
Chemistry; 2003 May; 9(10):2245-55. PubMed ID: 12772299
[TBL] [Abstract][Full Text] [Related]
12. A valence bond study of the low-lying states of the NF molecule.
Su P; Wu W; Shaik S; Hiberty PC
Chemphyschem; 2008 Jul; 9(10):1442-52. PubMed ID: 18509836
[TBL] [Abstract][Full Text] [Related]
13. What makes the trifluoride anion F3 - so special? A breathing-orbital valence bond ab initio study.
Braïda B; Hiberty PC
J Am Chem Soc; 2004 Nov; 126(45):14890-8. PubMed ID: 15535716
[TBL] [Abstract][Full Text] [Related]
14. Analysis and interpretation of metal-radical coupling in a series of square planar nickel complexes: correlated Ab initio and density functional investigation of [Ni(L(ISQ))(2)] (L(ISQ)=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-)).
Herebian D; Wieghardt KE; Neese F
J Am Chem Soc; 2003 Sep; 125(36):10997-1005. PubMed ID: 12952481
[TBL] [Abstract][Full Text] [Related]
15. {2 + 2} Cycloaddition of alkyne with titanium-imido complex: theoretical study of determining factor of reactivity and regioselectivity.
Ochi N; Nakao Y; Sato H; Sakaki S
J Phys Chem A; 2010 Jan; 114(1):659-65. PubMed ID: 19883057
[TBL] [Abstract][Full Text] [Related]
16. Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: diradical character and spin multiplicity dependences.
Ohta S; Nakano M; Kubo T; Kamada K; Ohta K; Kishi R; Nakagawa N; Champagne B; Botek E; Takebe A; Umezaki SY; Nate M; Takahashi H; Furukawa S; Morita Y; Nakasuji K; Yamaguchi K
J Phys Chem A; 2007 May; 111(18):3633-41. PubMed ID: 17439110
[TBL] [Abstract][Full Text] [Related]
17. The isomerization barrier in cyanocyclobutadienes: an ab initio multireference average quadratic coupled cluster study.
Eckert-Maksić M; Lischka H; Maksić ZB; Vazdar M
J Phys Chem A; 2009 Jul; 113(29):8351-8. PubMed ID: 19569708
[TBL] [Abstract][Full Text] [Related]
18. Enhanced diradical nature in oxyallyl derivatives leads to near infra red absorption: a comparative study of the squaraine and croconate dyes using computational techniques.
Srinivas K; Prabhakar Ch; Devi CL; Yesudas K; Bhanuprakash K; Rao VJ
J Phys Chem A; 2007 May; 111(17):3378-86. PubMed ID: 17417824
[TBL] [Abstract][Full Text] [Related]
19. Phospha-Münchnones: electronic structures and 1,3-dipolar cycloadditions.
St-Cyr DJ; Morin MS; Bélanger-Gariépy F; Arndtsen BA; Krenske EH; Houk KN
J Org Chem; 2010 Jun; 75(12):4261-73. PubMed ID: 20481447
[TBL] [Abstract][Full Text] [Related]
20. Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivity.
Jung Y; Brynda M; Power PP; Head-Gordon M
J Am Chem Soc; 2006 Jun; 128(22):7185-92. PubMed ID: 16734470
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
