-
1
-
-
56549104231
-
Recent advances in carbon-carbon bond-forming reactions involving homoenolates generated by NHC catalysis
-
Nair, V.; Vellalath, S.; Babu, B.P. Recent advances in carbon-carbon bond-forming reactions involving homoenolates generated by NHC catalysis. Chem. Soc. Rev. 2008, 37, 2691-2698.
-
(2008)
Chem. Soc. Rev.
, vol.37
, pp. 2691-2698
-
-
Nair, V.1
Vellalath, S.2
Babu, B.P.3
-
2
-
-
38349109278
-
Organocatalysis by N-heterocyclic carbenes
-
Enders, D.; Niemeier, O.; Henseler, A. Organocatalysis by N-heterocyclic carbenes. Chem. Rev. 2007, 107, 5606-5655.
-
(2007)
Chem. Rev.
, vol.107
, pp. 5606-5655
-
-
Enders, D.1
Niemeier, O.2
Henseler, A.3
-
3
-
-
34250870731
-
N-heterocyclic carbenes as organocatalysts
-
DOI 10.1002/anie.200603380
-
Marion, N.; Díez-González, S.; Nolan, S.P. N-Heterocyclic carbenes as organocatalysts. Angew. Chem. Int. Ed. 2007, 46, 2988-3000. (Pubitemid 46973507)
-
(2007)
Angewandte Chemie - International Edition
, vol.46
, Issue.17
, pp. 2988-3000
-
-
Marion, N.1
Diez-Gonzalez, S.2
Nolan, S.P.3
-
4
-
-
79960213720
-
N-Heterocyclic carbenes as organic catalysts
-
Díez-González, S., Ed.; The Royal Society of Chemistry: Cambridge, UK; Chapter 14
-
Chiang, P.-C.; Bode, J.W. N-Heterocyclic carbenes as organic catalysts. In N-Heterocyclic Carbenes, Díez-González, S., Ed.; The Royal Society of Chemistry: Cambridge, UK, 2011; Chapter 14, pp. 399-435.
-
(2011)
N-Heterocyclic Carbenes
, pp. 399-435
-
-
Chiang, P.-C.1
Bode, J.W.2
-
5
-
-
78649374767
-
Asymmetric organocatalysis
-
Moore, J.L.; Rovis, T. Asymmetric organocatalysis. Top. Curr. Chem. 2011, 291, 77-144.
-
(2011)
Top. Curr. Chem.
, vol.291
, pp. 77-144
-
-
Moore, J.L.1
Rovis, T.2
-
6
-
-
79958213157
-
Asymmetric N-heterocyclic carbene (NHC) catalyzed acyl anion reactions
-
Vora, H.U.; Rovis, T. Asymmetric N-heterocyclic carbene (NHC) catalyzed acyl anion reactions. Aldrichimica Acta 2010, 44, 3-11.
-
(2010)
Aldrichimica Acta
, vol.44
, pp. 3-11
-
-
Vora, H.U.1
Rovis, T.2
-
7
-
-
0036263823
-
An efficient nucleophilic carbene catalyst for the asymmetric benzoin condensation. N-Heterocyclic carbene-catalyzed generation of homoenolates: γ-Butyrolactones by direct annulations of enals and aldehydes
-
Enders, D.; Kallfass, U. An efficient nucleophilic carbene catalyst for the asymmetric benzoin condensation. N-Heterocyclic carbene-catalyzed generation of homoenolates: γ-Butyrolactones by direct annulations of enals and aldehydes. Angew. Chem. Int. Ed. 2002, 41, 1743-1745.
-
(2002)
Angew. Chem. Int. Ed.
, vol.41
, pp. 1743-1745
-
-
Enders, D.1
Kallfass, U.2
-
8
-
-
7744232978
-
N-heterocyclic carbene-catalyzed generation of homoenolates: γ-butyrolactones by direct annulations of enals and aldehydes
-
DOI 10.1021/ja044714b
-
Sohn, S.S.; Rosen, E.L.; Bode, J.W. N-Heterocyclic carbene-catalyzed generation of homoenolates: γ-Butyrolactones by direct annulations of enals and aldehydes. J. Am. Chem. Soc. 2004, 126, 14370-14371. (Pubitemid 39463617)
-
(2004)
Journal of the American Chemical Society
, vol.126
, Issue.44
, pp. 14370-14371
-
-
Sohn, S.S.1
Rosen, E.L.2
Bode, J.W.3
-
9
-
-
10044249952
-
Organocatalyzed conjugate umpolung of α,β-unsaturated aldehydes for the synthesis of γ-butyrolactones
-
DOI 10.1002/anie.200461572
-
Burstein, C.; Glorius, F. Organocatalyzed conjugate umpolung of α,β-unsaturated aldehydes for the synthesis of γ- butyrolactones. Angew. Chem. Int. Ed. 2004, 6205-6208. (Pubitemid 39611895)
-
(2004)
Angewandte Chemie - International Edition
, vol.43
, Issue.45
, pp. 6205-6208
-
-
Burstein, C.1
Glorius, F.2
-
10
-
-
0038375618
-
Catalytic intramolecular crossed aldehyde-ketone benzoin reactions: A novel synthesis of functionalized preanthraquinones
-
DOI 10.1021/ja035308f
-
Hachisu, Y.; Bode, J.W.; Suzuki, K. Catalytic intramolecular crossed aldehyde-ketone benzoin reactions: A novel synthesis of functionalized preanthraquinones. J. Am. Chem. Soc. 2003, 125, 8432-8433. (Pubitemid 36858402)
-
(2003)
Journal of the American Chemical Society
, vol.125
, Issue.28
, pp. 8432-8433
-
-
Hachisu, Y.1
Bode, J.W.2
Suzuki, K.3
-
11
-
-
34547424960
-
Modified chiral triazolium salts for enantioselective benzoin cyclization of enolizable keto-aldehydes: Synthesis of (+)-Sappanone B
-
Takikawa, H.; Suzuki, K. Modified chiral triazolium salts for enantioselective benzoin cyclization of enolizable keto-aldehydes: Synthesis of (+)-Sappanone B. Org. Lett. 2007, 9, 2713-2716.
-
(2007)
Org. Lett.
, vol.9
, pp. 2713-2716
-
-
Takikawa, H.1
Suzuki, K.2
-
12
-
-
33745722719
-
Catalytic enantioselective crossed aldehyde-ketone benzoin cyclization
-
DOI 10.1002/anie.200600268
-
Takikawa, H.; Hachisu, Y.; Bode, J.W.; Suzuki, K. Catalytic enantioselective crossed aldehydeketone benzoin cyclization. Angew. Chem. Int. Ed. 2006, 45, 3492-3494. (Pubitemid 44098965)
-
(2006)
Angewandte Chemie - International Edition
, vol.45
, Issue.21
, pp. 3492-3494
-
-
Takikawa, H.1
Hachisu, Y.2
Bode, J.W.3
Suzuki, K.4
-
13
-
-
33745716505
-
Asymmetric intramolecular crossed-benzoin reactions by N-heterocyclic carbene catalysis
-
DOI 10.1002/anie.200503885
-
Enders, D.; Niemeier, O.; Balensiefer, T. Asymmetric intramolecular crossed-benzoin reactions by N-heterocyclic carbene catalysis. Angew. Chem. Int. Ed. 2006, 45, 1463-1467. (Pubitemid 44097635)
-
(2006)
Angewandte Chemie - International Edition
, vol.45
, Issue.9
, pp. 1463-1467
-
-
Enders, D.1
Niemeier, O.2
Balensiefer, T.3
-
14
-
-
33746584001
-
N-heterocyclic carbene-catalyzed conjugate umpolung for the synthesis of γ-butyrolactones
-
DOI 10.1055/s-2006-942447
-
Burstein, C.; Tschan, S.; Xie, X.L.; Glorius, F. N-heterocyclic carbene-catalyzed conjugate umpolung for the synthesis of gamma-butyrolactones. Synthesis 2006, 2418-2439. (Pubitemid 44146995)
-
(2006)
Synthesis
, Issue.14
, pp. 2418-2439
-
-
Burstein, C.1
Tschan, S.2
Xie, X.3
Glorius, F.4
-
15
-
-
33846925017
-
Investigating organocatalytic reactions: Mass spectrometric studies of a conjugate umpolung reaction
-
DOI 10.1039/b613862d
-
Schrader, W.; Handayani, P.P.; Burstein, C.; Glorius, F. Investigating organocatalytic reactions: Mass spectrometric studies of a conjugate umpolung reaction. Chem. Commun. 2007, 716-718. (Pubitemid 46233540)
-
(2007)
Chemical Communications
, Issue.7
, pp. 716-718
-
-
Schrader, W.1
Handayani, P.P.2
Burstein, C.3
Glorius, F.4
-
16
-
-
53849128873
-
Diastereoselective synthesis of trifluoromethylated γ- butyrolactones via N-heterocyclic carbene-catalyzed conjugated umpolung of α,β-unsaturated aldehydes
-
Hirano, K.; Piel, I.; Glorius, F. Diastereoselective synthesis of trifluoromethylated γ-butyrolactones via N-heterocyclic carbene-catalyzed conjugated umpolung of α,β-unsaturated aldehydes. Adv. Synth. Catal. 2008, 350, 984-988.
-
(2008)
Adv. Synth. Catal.
, vol.350
, pp. 984-988
-
-
Hirano, K.1
Piel, I.2
Glorius, F.3
-
17
-
-
32644452625
-
N-heterocyclic carbene catalyzed reaction of enals and 1,2-dicarbonyl compounds: Stereoselective synthesis of spiro γ-butyrolactones
-
DOI 10.1021/ol052926n
-
Nair, V.; Vellalath, S.; Poonoth, M.; Mohan, R.; Suresh, E. N-Heterocyclic carbene catalyzed reaction of enals and 1,2-dicarbonyl compounds: Stereoselective synthesis of spiro γ-butyrolactones. Org. Lett. 2006, 8, 507-509. (Pubitemid 43241697)
-
(2006)
Organic Letters
, vol.8
, Issue.3
, pp. 507-509
-
-
Nair, V.1
Vellalath, S.2
Poonoth, M.3
Mohan, R.4
Suresh, E.5
-
18
-
-
33646071885
-
Hydroacylation of activated ketones catalyzed by N-heterocyclic carbenes
-
Chan, A.; Scheidt, K.A. Hydroacylation of activated ketones catalyzed by N-heterocyclic carbenes. J. Am. Chem. Soc. 2006, 128, 4558-4559.
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 4558-4559
-
-
Chan, A.1
Scheidt, K.A.2
-
19
-
-
13644269271
-
Thiazolylalanine-derived catalysts for enantioselective intermolecular aldehyde-imine cross-couplings
-
DOI 10.1021/ja042650z
-
Mennen, S.M.; Gipson, J.D.; Kim, Y.R.; Miller, S. Thiazolylalanine- derived catalysts for enantioselective intermolecular aldehyde-imine cross-couplings. J. Am. Chem. Soc. 2005, 127, 1654-1655. (Pubitemid 40229147)
-
(2005)
Journal of the American Chemical Society
, vol.127
, Issue.6
, pp. 1654-1655
-
-
Mennen, S.M.1
Gipson, J.D.2
Kim, Y.R.3
Miller, S.J.4
-
20
-
-
33847076144
-
Thiazolium-derived carbene-catalyzed cross-coupling of aldehydes with unactivated imines
-
Li, G.-Q.; Dai, L.-X.; You, S.-L. Thiazolium-derived carbene-catalyzed cross-coupling of aldehydes with unactivated imines. Chem. Commun. 2007, 852-854.
-
(2007)
Chem. Commun.
, pp. 852-854
-
-
Li, G.-Q.1
Dai, L.-X.2
You, S.-L.3
-
21
-
-
22244447100
-
Catalytic synthesis of γ-lactams via direct annulations of enals and N-sulfonylimines
-
DOI 10.1021/ol051234w
-
He, M.; Bode, J.W. Catalytic synthesis of γ-lactams via direct annulations of enals and N-sulfonylimines. Org. Lett. 2005, 7, 3131-3134. (Pubitemid 40992649)
-
(2005)
Organic Letters
, vol.7
, Issue.14
, pp. 3131-3134
-
-
He, M.1
Bode, J.W.2
-
22
-
-
67749124296
-
Cyclic ketimines as superior electrophiles for NHCcatalyzed homoenolate additions with broad scope and low catalyst loadings
-
Rommel, M.; Fukuzumi, T.; Bode, J.W. Cyclic ketimines as superior electrophiles for NHCcatalyzed homoenolate additions with broad scope and low catalyst loadings. J. Am. Chem. Soc. 2008, 130, 17266-17267.
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 17266-17267
-
-
Rommel, M.1
Fukuzumi, T.2
Bode, J.W.3
-
23
-
-
18844424752
-
New developments in the asymmetric Stetter reaction
-
DOI 10.1002/anie.200500761
-
Christmann, M. New developments in the asymmetric Stetter reaction. Angew. Chem. Int. Ed. 2005, 44, 2632-2634. (Pubitemid 40689564)
-
(2005)
Angewandte Chemie - International Edition
, vol.44
, Issue.18
, pp. 2632-2634
-
-
Christmann, M.1
-
24
-
-
67649363846
-
The catalytic asymmetric intramolecular Stetter seaction
-
Read de Alaniz, J.; Rovis, T. The catalytic asymmetric intramolecular Stetter seaction. Synlett 2009, 1189-1207.
-
(2009)
Synlett
, pp. 1189-1207
-
-
Read De Alaniz, J.1
Rovis, T.2
-
25
-
-
84982417601
-
Catalyzed addition of aldehydes to activated double bonds - A new synthetic approach
-
Stetter, H. Catalyzed addition of aldehydes to activated double bonds - A new synthetic approach. Angew. Chem. Int. Ed. Engl. 1976, 15, 639-647.
-
(1976)
Angew. Chem. Int. Ed. Engl.
, vol.15
, pp. 639-647
-
-
Stetter, H.1
-
26
-
-
84981906064
-
A new method for addition of aldehydes to activated double bonds
-
Stetter, H.; Schreckenberg, M. A new method for addition of aldehydes to activated double bonds. Angew. Chem. Int. Ed. Engl. 1973, 12, 81.
-
(1973)
Angew. Chem. Int. Ed. Engl.
, vol.12
, pp. 81
-
-
Stetter, H.1
Schreckenberg, M.2
-
27
-
-
0001070365
-
The catalyzed nucleophilic addition of aldehydes to electrophilic double bonds
-
Stetter, H.; Kuhlmann, H. The catalyzed nucleophilic addition of aldehydes to electrophilic double bonds. Org. React. 1991, 40, 407-496.
-
(1991)
Org. React.
, vol.40
, pp. 407-496
-
-
Stetter, H.1
Kuhlmann, H.2
-
28
-
-
0001710837
-
157. The first asymmetric intramolecular Stetter reaction. Preliminary communication
-
Enders, D.; Breuer, K.; Runsink, J.; Teles, J.H. The first asymmetric intramolecular Stetter reaction. Preliminary communication. Helv. Chim. Acta 1996, 79, 1899-1902. (Pubitemid 126504187)
-
(1996)
Helvetica Chimica Acta
, vol.79
, Issue.7
, pp. 1899-1902
-
-
Enders, D.1
Breuer, K.2
Runsink, J.3
Teles, J.H.4
-
29
-
-
0037019628
-
A highly enantioselective catalytic intramolecular stetter reaction
-
DOI 10.1021/ja027411v
-
Kerr, M.S.; Read de Alaniz, J.; Rovis, T. A highly enantioselective catalytic intramolecular Stetter reaction. J. Am. Chem. Soc. 2002, 124, 10298-10299. (Pubitemid 34977382)
-
(2002)
Journal of the American Chemical Society
, vol.124
, Issue.35
, pp. 10298-10299
-
-
Kerr, M.S.1
De Alaniz, J.R.2
Rovis, T.3
-
30
-
-
18244367138
-
A highly enantio- and diastereoselective catalytic intramolecular Stetter reaction
-
DOI 10.1021/ja0425132
-
Read de Alaniz, J.; Rovis, T. A highly enantio- and diastereoselective catalytic intramolecular Stetter reaction. J. Am. Chem. Soc. 2005, 127, 6284-6289. (Pubitemid 40627752)
-
(2005)
Journal of the American Chemical Society
, vol.127
, Issue.17
, pp. 6284-6289
-
-
De Alaniz, J.R.1
Rovis, T.2
-
31
-
-
33644661812
-
Asymmetric synthesis of hydrobenzofuranones via desymmetrization of cyclohexadienones using the intramolecular Stetter reaction
-
DOI 10.1021/ja058337u
-
Liu, Q.; Rovis, T. Asymmetric synthesis of hydrobenzofuranones via desymmetrization of cyclohexadienones using the intramolecular Stetter reaction. J. Am. Chem. Soc. 2006, 128, 2552-2553. (Pubitemid 43327929)
-
(2006)
Journal of the American Chemical Society
, vol.128
, Issue.8
, pp. 2552-2553
-
-
Liu, Q.1
Rovis, T.2
-
32
-
-
41849101072
-
Scope of the asymmetric intramolecular stetter reaction catalyzed by chiral nucleophilic triazolinylidene carbenes
-
DOI 10.1021/jo702313f
-
Read de Alaniz, J.; Kerr, M.S.; Moore, J.L.; Rovis, T. Scope of the asymmetric intramolecular Stetter reaction catalyzed by chiral nucleophilic triazolinylidene carbenes. J. Org. Chem. 2008, 73, 2033-2040. (Pubitemid 351497728)
-
(2008)
Journal of Organic Chemistry
, vol.73
, Issue.6
, pp. 2033-2040
-
-
De Alaniz, J.R.1
Kerr, M.S.2
Moore, J.L.3
Rovis, T.4
-
33
-
-
79960063988
-
Catalytic asymmetric intermolecular Stetter reaction of enals with nitroalkenes: Enhancement of catalytic efficiency through bifunctional additives
-
DiRocco, D.A.; Rovis, T. Catalytic asymmetric intermolecular Stetter reaction of enals with nitroalkenes: Enhancement of catalytic efficiency through bifunctional additives. J. Am. Chem. Soc. 2011, 133, 10402-10405.
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 10402-10405
-
-
Dirocco, D.A.1
Rovis, T.2
-
34
-
-
79952764714
-
Synthesis of (1R, 2R)-DPEN-derived triazolium salts and their application in asymmetric intramolecular Stetter reactions
-
Jia, M.-Q.; Li, Y.; Rong, Z.-Q.; You, S.-L. Synthesis of (1R, 2R)-DPEN-derived triazolium salts and their application in asymmetric intramolecular Stetter reactions. Org. Biomol. Chem. 2011, 9, 2072-2074.
-
(2011)
Org. Biomol. Chem.
, vol.9
, pp. 2072-2074
-
-
Jia, M.-Q.1
Li, Y.2
Rong, Z.-Q.3
You, S.-L.4
-
35
-
-
79953171934
-
Mechanistic investigation of the enantioselective intramolecular Stetter reaction: Proton transfer is the first irreversible step
-
Moore, J.L.; Silvestri, A.P.; Read de Alaniz, J.; DiRocco, D.A.; Rovis, T. Mechanistic investigation of the enantioselective intramolecular Stetter reaction: Proton transfer is the first irreversible step. Org. Lett. 2011, 13, 1742-1745.
-
(2011)
Org. Lett.
, vol.13
, pp. 1742-1745
-
-
Moore, J.L.1
Silvestri, A.P.2
Read De Alaniz, J.3
Dirocco, D.A.4
Rovis, T.5
-
36
-
-
56049084681
-
The mechanism of the Stetter reaction - A DFT study
-
Hawkes, K.J.; Yates, B.F. The mechanism of the Stetter reaction - A DFT study. Eur. J. Org. Chem. 2008, 5563-5570.
-
(2008)
Eur. J. Org. Chem.
, pp. 5563-5570
-
-
Hawkes, K.J.1
Yates, B.F.2
-
37
-
-
48049104562
-
N-Heterocyclic carbene catalyzed intramolecular nucleophilic addition of carbonyl anion equivalents to enol ethers
-
He, J.; Tang, S.; Liu, J.; Su, Y.; Pan, X.; She, X. N-Heterocyclic carbene catalyzed intramolecular nucleophilic addition of carbonyl anion equivalents to enol ethers. Tetrahedron 2008, 64, 8797-8800.
-
(2008)
Tetrahedron
, vol.64
, pp. 8797-8800
-
-
He, J.1
Tang, S.2
Liu, J.3
Su, Y.4
Pan, X.5
She, X.6
-
38
-
-
79960586134
-
Quantum mechanical investigation of the effect of catalyst fluorination in the intermolecular asymmetric stetter reaction
-
Um, J.M.; DiRocco, D.A.; Noey, E.L.; Rovis, T.; Houk, K.N. Quantum mechanical investigation of the effect of catalyst fluorination in the intermolecular asymmetric stetter reaction. J. Am. Chem. Soc. 2011, 133, 11249-11254.
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 11249-11254
-
-
Um, J.M.1
Dirocco, D.A.2
Noey, E.L.3
Rovis, T.4
Houk, K.N.5
-
39
-
-
62549157772
-
Understanding the mechanism of the N-heterocyclic carbene-catalyzed ring-expansion of 4-formyl-[beta]-lactams to succinimide derivatives
-
Domingo, L.R.; Aurell, M.J.; Arnó, M. Understanding the mechanism of the N-heterocyclic carbene-catalyzed ring-expansion of 4-formyl-[beta]- lactams to succinimide derivatives. Tetrahedron 2009, 65, 3432-3440.
-
(2009)
Tetrahedron
, vol.65
, pp. 3432-3440
-
-
Domingo, L.R.1
Aurell, M.J.2
Arnó, M.3
-
40
-
-
77957925624
-
Understanding the mechanism of stereoselective synthesis of cyclopentenes via N-heterocyclic carbene catalyzed reactions of enals with enones
-
Domingo, L.R.; Zaragozá, R.J.; Arnó, M. Understanding the mechanism of stereoselective synthesis of cyclopentenes via N-heterocyclic carbene catalyzed reactions of enals with enones. Org. Biomol. Chem. 2010, 8, 4884-4891.
-
(2010)
Org. Biomol. Chem.
, vol.8
, pp. 4884-4891
-
-
Domingo, L.R.1
Zaragozá, R.J.2
Arnó, M.3
-
41
-
-
80052728555
-
Understanding the cooperative NHC/LA catalysis for stereoselective annulation reactions with homoenolates. A DFT study
-
Domingo, L.R.; Zaragozá, R.J.; Arnó, M. Understanding the cooperative NHC/LA catalysis for stereoselective annulation reactions with homoenolates. A DFT study. Org. Biomol. Chem. 2011, 9, 6616-6622.
-
(2011)
Org. Biomol. Chem.
, vol.9
, pp. 6616-6622
-
-
Domingo, L.R.1
Zaragozá, R.J.2
Arnó, M.3
-
42
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648-5652.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
43
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C.; Yang, W.; Parr, R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
44
-
-
84873055189
-
-
Wiley: New York, NY, USA
-
Hehre, W.J.; Radom, L.; Schleyer, P.V.R.; Pople, J.A. Ab initio Molecular Orbital Theory; Wiley: New York, NY, USA, 1986.
-
(1986)
Ab initio molecular orbital theory
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
45
-
-
84986439201
-
Optimization of equilibrium geometries and transition structures
-
Schlegel, H.B. Optimization of equilibrium geometries and transition structures. J. Comput. Chem. 1982, 3, 214-218.
-
(1982)
J. Comput. Chem.
, vol.3
, pp. 214-218
-
-
Schlegel, H.B.1
-
46
-
-
84857546019
-
Advanced series in physical chemistry
-
Yarkony, D.R., Ed.; World Scientific Publishing: Singapore
-
Schlegel, H.B. Advanced series in physical chemistry. In Modern Electronic Structure Theory, Yarkony, D.R., Ed.; World Scientific Publishing: Singapore, 1994; Volume 2.
-
(1994)
Modern Electronic Structure Theory
, vol.2
-
-
Schlegel, H.B.1
-
47
-
-
0004465903
-
Formulation of the reaction coordinate
-
Fukui, K. Formulation of the reaction coordinate. J. Phys. Chem. 1970, 74, 4161-4163.
-
(1970)
J. Phys. Chem.
, vol.74
, pp. 4161-4163
-
-
Fukui, K.1
-
48
-
-
33750614386
-
Reaction path following in mass-weighted internal coordinates
-
González, C.; Schlegel, H.B. Reaction path following in mass-weighted internal coordinates. J. Phys. Chem. 1990, 94, 5523-5527.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5523-5527
-
-
González, C.1
Schlegel, H.B.2
-
49
-
-
36449008790
-
Improved algorithms for reaction path following: Higher-order implicit algorithms
-
González, C.; Schlegel, H.B. Improved algorithms for reaction path following: Higher-order implicit algorithms. J. Chem. Phys. 1991, 95, 5853-5860.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 5853-5860
-
-
González, C.1
Schlegel, H.B.2
-
50
-
-
11744256643
-
Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent
-
Tomasi, J.; Persico, M. Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent. Chem. Rev. 1994, 94, 2027-2094. (Pubitemid 124000195)
-
(1994)
Chemical Reviews
, vol.94
, Issue.7
, pp. 2027-2094
-
-
Tomasi, J.1
Persico, M.2
-
52
-
-
0031209054
-
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to Isotropic and anisotropic dielectrics
-
Cances, E.; Mennucci, B.; Tomasi, J. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics. J. Chem. Phys. 1997, 107, 3032-3041. (Pubitemid 127568923)
-
(1997)
Journal of Chemical Physics
, vol.107
, Issue.8
, pp. 3032-3041
-
-
Cances, E.1
Mennucci, B.2
Tomasi, J.3
-
53
-
-
84962359221
-
Ab initio study of solvated molecules: A new implementation of the polarizable continuum model
-
PII S0009261496003491
-
Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Ab initio study of solvated molecules: A new implementation of the polarizable continuum model. Chem. Phys. Lett. 1996, 255, 327-335. (Pubitemid 126163033)
-
(1996)
Chemical Physics Letters
, vol.255
, Issue.4-6
, pp. 327-335
-
-
Cossi, M.1
Barone, V.2
Cammi, R.3
Tomasi, J.4
-
54
-
-
84962428785
-
Geometry optimization of molecular structures in solution by the polarizable continuum model
-
Barone, V.; Cossi, M.; Tomasi, J. Geometry optimization of molecular structures in solution by the polarizable continuum model. J. Comput. Chem. 1998, 19, 404-417. (Pubitemid 128573764)
-
(1998)
Journal of Computational Chemistry
, vol.19
, Issue.4
, pp. 404-417
-
-
Barone, V.1
Cossi, M.2
Tomasi, J.3
-
55
-
-
36148995600
-
Natural population analysis
-
Reed, A.E.; Weinstock, R.B.; Weinhold, F. Natural population analysis. J. Chem. Phys. 1985, 83, 735-746.
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 735-746
-
-
Reed, A.E.1
Weinstock, R.B.2
Weinhold, F.3
-
56
-
-
0011083499
-
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
-
Reed, A.E.; Curtiss, L.A.; Weinhold, F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. 1988, 88, 899-926.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
57
-
-
33748225339
-
A new look at electron localization
-
Savin, A.; Becke, A.D.; Flad, J.; Nesper, R.; Preuss, H.; Vonschnering, H.G. A new look at electron localization. Angew. Chem. Int. Ed. Engl. 1991, 30, 409-412.
-
(1991)
Angew. Chem. Int. Ed. Engl.
, vol.30
, pp. 409-412
-
-
Savin, A.1
Becke, A.D.2
Flad, J.3
Nesper, R.4
Preuss, H.5
Vonschnering, H.G.6
-
58
-
-
0027946619
-
Classification of chemical bonds based on topological analysis of electron localization functions
-
DOI 10.1038/371683a0
-
Silvi, B.; Savin, A. Classification of chemical bonds based on topological analysis of electron localization functions. Nature 1994, 371, 683-686. (Pubitemid 24329613)
-
(1994)
Nature
, vol.371
, Issue.6499
, pp. 683-686
-
-
Silvi, B.1
Savin, A.2
-
59
-
-
0037009306
-
The synaptic order: A key concept to understand multicenter bonding
-
DOI 10.1016/S0022-2860(02)00231-4, PII S0022286002002314
-
Silvi, B. The synaptic order: A key concept to understand multicenter bonding. J. Mol. Struct. 2002, 614, 3-10. (Pubitemid 34987708)
-
(2002)
Journal of Molecular Structure
, vol.614
, Issue.1-3
, pp. 3-10
-
-
Silvi, B.1
-
60
-
-
0000393496
-
Computational tools for the electron localization function topological analysis
-
PII S009784859900039X
-
Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B. Computational tools for the electron localization function topological analysis. Comput. Chem. 1999, 23, 597-604. (Pubitemid 129587941)
-
(1999)
Computers and Chemistry
, vol.23
, Issue.6
, pp. 597-604
-
-
Noury, S.1
Krokidis, X.2
Fuster, F.3
Silvi, B.4
-
61
-
-
21144470378
-
-
Gaussian, Inc.: Wallingford, CT, USA
-
Frisch M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Montgomery, J.J.A.; Vreven, T.; Kudin, K.N.; Burant, J.C.; et al. Gaussian03, Gaussian, Inc.: Wallingford, CT, USA, 2004.
-
(2004)
Gaussian03
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery, J.J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
-
62
-
-
0347291894
-
Absolute hardness: Companion parameter to absolute electronegativity
-
Parr, R.G.; Pearson, R.G. Absolute hardness: Companion parameter to absolute electronegativity. J. Am. Chem. Soc. 1983, 105, 7512-7516.
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 7512-7516
-
-
Parr, R.G.1
Pearson, R.G.2
-
64
-
-
45249094743
-
Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study
-
DOI 10.1021/jo800572a
-
Domingo, L.R.; Chamorro, E.; Pérez, P. Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study. J. Org. Chem. 2008, 73, 4615-4624. (Pubitemid 351842480)
-
(2008)
Journal of Organic Chemistry
, vol.73
, Issue.12
, pp. 4615-4624
-
-
Domingo, L.R.1
Chamorro, E.2
Perez, P.3
-
65
-
-
80053303867
-
The nucleophilicity N index in organic chemistry
-
Domingo, L.R.; Pérez, P. The nucleophilicity N index in organic chemistry. Org. Biomol. Chem. 2011, 9, 7168-7175.
-
(2011)
Org. Biomol. Chem.
, vol.9
, pp. 7168-7175
-
-
Domingo, L.R.1
Pérez, P.2
-
66
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn, W.; Sham, L. Self-consistent equations including exchange and correlation effects. J. Phys. Rev. 1965, 140, 1133-1138.
-
(1965)
J. Phys. Rev.
, vol.140
, pp. 1133-1138
-
-
Kohn, W.1
Sham, L.2
-
67
-
-
0037173332
-
Quantitative characterization of the local electrophilicity of organic molecules. Understanding the regioselectivity on Diels-Alder reactions
-
DOI 10.1021/jp020715j
-
Domingo, L.R.; Aurell, M.J.; Pérez, P.; Contreras, R. Quantitative characterization of the local electrophilicity of organic molecules. Understanding the regioselectivity on Diels-Alder reactions. J. Phys. Chem. A 2002, 106, 6871-6875. (Pubitemid 35382661)
-
(2002)
Journal of Physical Chemistry A
, vol.106
, Issue.29
, pp. 6871-6875
-
-
Domingo, L.R.1
Aurell, M.J.2
Perez, P.3
Contreras, R.4
-
68
-
-
58349122051
-
A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions
-
Pérez, P.; Domingo, L.R.; Duque-Noreña, M.; Chamorro, E. A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions. J. Mol. Struct. (Theochem) 2009, 895, 86-91.
-
(2009)
J. Mol. Struct. (Theochem)
, vol.895
, pp. 86-91
-
-
Pérez, P.1
Domingo, L.R.2
Duque-Noreña, M.3
Chamorro, E.4
-
69
-
-
0042534101
-
Density functional approach to the frontier-electron theory of chemical reactivity
-
Parr, R.G.; Yang, W. Density functional approach to the frontier-electron theory of chemical reactivity. J. Am. Chem. Soc. 1984, 106, 4049-4050.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 4049-4050
-
-
Parr, R.G.1
Yang, W.2
-
70
-
-
0001154851
-
A direct evaluation of regional Fukui functions in molecules
-
PII S0009261499003255
-
Contreras, R.; Fuentealba, P.; Galván, M.; Pérez, P. A direct evaluation of regional Fukui functions in molecules. Chem. Phys. Lett. 1999, 304, 405-413. (Pubitemid 129610834)
-
(1999)
Chemical Physics Letters
, vol.304
, Issue.5-6
, pp. 405-413
-
-
Contreras, R.R.1
Fuentealba, P.2
Galvan, M.3
Perez, P.4
-
71
-
-
84857551694
-
Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index
-
in press
-
Chattaraj, P.K.; Duley, S.; Domingo L.R. Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index. Org. Biomol. Chem. 2012, in press.
-
(2012)
Org. Biomol. Chem.
-
-
Chattaraj, P.K.1
Duley, S.2
Domingo, L.R.3
-
72
-
-
0037181996
-
Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels-Alder reactions
-
DOI 10.1016/S0040-4020(02)00410-6, PII S0040402002004106
-
Domingo, L.R.; Aurell, M.J.; Pérez, P.; Contreras, R. Quantitative characterization of the global electrophilicity of common diene/dienophile pairs in Diels-Alder reactions. Tetrahedron 2002, 58, 4417-4423. (Pubitemid 34522034)
-
(2002)
Tetrahedron
, vol.58
, Issue.22
, pp. 4417-4423
-
-
Domingo, L.R.1
Aurell, M.J.2
Perez, P.3
Contreras, R.4
-
73
-
-
50349093158
-
A further exploration of a nucleophilicity index based on the gas-phase ionization potentials
-
Jaramillo, P.; Domingo, L.R.; Chamorro, E.; Pérez, P. A further exploration of a nucleophilicity index based on the gas-phase ionization potentials. J. Mol. Struct. 2008, 865, 68-72.
-
(2008)
J. Mol. Struct.
, vol.865
, pp. 68-72
-
-
Jaramillo, P.1
Domingo, L.R.2
Chamorro, E.3
Pérez, P.4
-
74
-
-
77955122782
-
Quantitative characterization of group electrophilicity and nucleophilicity for intramolecular Diels-Alder reactions
-
Soto-Delgado, J.; Domingo, L.R.; Contreras, R. Quantitative characterization of group electrophilicity and nucleophilicity for intramolecular Diels-Alder reactions. Org. Biomol. Chem. 2010, 8, 3678-3683.
-
(2010)
Org. Biomol. Chem.
, vol.8
, pp. 3678-3683
-
-
Soto-Delgado, J.1
Domingo, L.R.2
Contreras, R.3
-
75
-
-
77958097193
-
Invariance of electrophilicity of independent fragments. Application to intramolecular Diels-Alder reactions
-
Soto-Delgado, J.; Aizman, A.; Domingo, L.R.; Contreras, R. Invariance of electrophilicity of independent fragments. Application to intramolecular Diels-Alder reactions. Chem. Phys. Lett. 2010, 499, 272-277.
-
(2010)
Chem. Phys. Lett.
, vol.499
, pp. 272-277
-
-
Soto-Delgado, J.1
Aizman, A.2
Domingo, L.R.3
Contreras, R.4
-
76
-
-
0041732169
-
The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A density functional study of the Diels-Alder reaction
-
Berski, S.; Andrés, J.; Silvi, B.; Domingo, L.R. The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A density functional study of the Diels-Alder reaction. J. Phys. Chem. A 2003, 107, 6014-6024.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 6014-6024
-
-
Berski, S.1
Andrés, J.2
Silvi, B.3
Domingo, L.R.4
-
77
-
-
7044263244
-
Understanding the molecular mechanism of the 1,3-dipolar cycloaddition between fulminic acid and acetylene in terms of the electron localization function and catastrophe theory
-
Polo, V.; Andrés, J.; Castillo, R.; Berski, S.; Silvi, B. Understanding the molecular mechanism of the 1,3-dipolar cycloaddition between fulminic acid and acetylene in terms of the electron localization function and catastrophe theory. Chem. Eur. J. 2004, 10, 5165-5172.
-
(2004)
Chem. Eur. J.
, vol.10
, pp. 5165-5172
-
-
Polo, V.1
Andrés, J.2
Castillo, R.3
Berski, S.4
Silvi, B.5
-
78
-
-
33845545242
-
1,3-Dipolar cycloadditions of electrophilically activated benzonitrile N-oxides. Polar cycloaddition versus oxime formation
-
DOI 10.1021/jo0613986
-
Domingo, L.R.; Picher, M.T.; Arroyo, P.; Sáez, J.A. 1,3-Dipolar cycloadditions of electrophilically activated benzonitrile N-oxides. Polar cycloaddition versus oxime formation. J. Org. Chem. 2006, 71, 9319-9330. (Pubitemid 44924513)
-
(2006)
Journal of Organic Chemistry
, vol.71
, Issue.25
, pp. 9319-9330
-
-
Domingo, L.R.1
Picher, M.T.2
Arroyo, P.3
Saez, J.A.4
-
79
-
-
33846434468
-
New findings on the Diels - Alder reactions. An analysis based on the bonding evolution theory
-
DOI 10.1021/jp068071t
-
Berski, S.; Andrés, J.; Silvi, B.; Domingo, L.R. New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory. J. Phys. Chem. A 2006, 110, 13939-13947. (Pubitemid 46137762)
-
(2006)
Journal of Physical Chemistry A
, vol.110
, Issue.51
, pp. 13939-13947
-
-
Berski, S.1
Andres, J.2
Silvi, B.3
Domingo, L.R.4
-
80
-
-
49649122819
-
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
-
Polo, V.; Andrés, J.; Berski, S.; Domingo, L.R.; Silvi, B. Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology. J. Phys. Chem. A 2008, 112, 7128-7136.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 7128-7136
-
-
Polo, V.1
Andrés, J.2
Berski, S.3
Domingo, L.R.4
Silvi, B.5
-
81
-
-
78649507886
-
Understanding the high reactivity of the azomethine ylides in [3+2] cycloaddition reactions
-
Domingo, L.R.; Chamorro, E.; Pérez, P. Understanding the high reactivity of the azomethine ylides in [3+2] cycloaddition reactions. Lett. Org. Chem. 2010, 7, 432-439.
-
(2010)
Lett. Org. Chem.
, vol.7
, pp. 432-439
-
-
Domingo, L.R.1
Chamorro, E.2
Pérez, P.3
-
82
-
-
78651497656
-
Understanding the electronic reorganization along the nonpolar [3+2] cycloaddition reactions of carbonyl ylides
-
Domingo, L.R.; Sáez, J.A. Understanding the electronic reorganization along the nonpolar [3+2] cycloaddition reactions of carbonyl ylides. J. Org. Chem. 2011, 76, 373-379.
-
(2011)
J. Org. Chem.
, vol.76
, pp. 373-379
-
-
Domingo, L.R.1
Sáez, J.A.2
|