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Theoretical Chemistry Accounts

Volumn 131, Issue 12, 2012, Pages 1-9

A DFT and Natural Resonance Theory investigation of the electronic structure of mesoionic compounds

(3) Anjos, Italo C a Vasconcellos, Mário L A A a Rocha, Gerd B a

a FEDERAL UNIVERSITY OF PARAÍBA (Brazil)

Author keywords

DFT; Frontier orbitals; Mesoionic compounds; Natural Resonance Theory; NBO analysis

Indexed keywords

EID: 84868443656 PISSN: 1432881X EISSN: None Source Type: Journal
DOI: 10.1007/s00214-012-1294-8 Document Type: Article

Times cited : (11)

References (47)

1
- 37049153690
- doi:10.1039/JR9380000824
- Schonberg A (1938) J Chem Soc 824. doi:10.1039/JR9380000824
- (1938) J Chem Soc , vol.824
- Schonberg, A.¹

2
- 0342548737
- Ollis W, Ramsden CA (1976) Adv Heterocycl Chem 19:1
- (1976) Adv Heterocycl Chem , vol.19 , pp. 1
- Ollis, W.¹ Ramsden, C.A.²

3
- 0141869055
- Langhals H (2003) Angew Chem Int Ed 42:4286
- (2003) Angew Chem Int Ed , vol.42 , pp. 4286
- Langhals, H.¹

4
- 22244465857
- Avalos M, Babiano R, Cintas P, Jiménez JL, Palacios JC (2005) Acc Chem Res 38:460
- (2005) Acc Chem Res , vol.38 , pp. 460
- Avalos, M.¹ Babiano, R.² Cintas, P.³ Jiménez, J.L.⁴ Palacios, J.C.⁵

5
- 58149173327
- Cantillo D, Avalos M, Babiano R, Cintas P, Jiménez JL, Light ME, Palacios JC (2008) Org Lett 10:1079
- (2008) Org Lett , vol.10 , pp. 1079
- Cantillo, D.¹ Avalos, M.² Babiano, R.³ Cintas, P.⁴ Jiménez, J.L.⁵ Light, M.E.⁶ Palacios, J.C.⁷

6
- 33744910115
- Arévalo MJ, Ávalos M, Babiano R, Cintas P, Jiménez JL, Light ME, Palacios JC (2006) Tetrahedron 62:6909
- (2006) Tetrahedron , vol.62 , pp. 6909
- Arévalo, M.J.¹ Ávalos, M.² Babiano, R.³ Cintas, P.⁴ Jiménez, J.L.⁵ Light, M.E.⁶ Palacios, J.C.⁷

7
- 84962406535
- Fonseca TL, de Oliveira HCB, Castro MA (2008) Chem Phys Lett 457:119
- (2008) Chem Phys Lett , vol.457 , pp. 119
- Fonseca, T.L.¹ de Oliveira, H.C.B.² Castro, M.A.³

8
- 77953079090
- Lyra BF, Morais S, Rocha GB, Miller J, Moura GLC, Simas AM, Peppe C, Athayde-Filho PF (2010) J Braz Chem Soc 21:934
- (2010) J Braz Chem Soc , vol.21 , pp. 934
- Lyra, B.F.¹ Morais, S.² Rocha, G.B.³ Miller, J.⁴ Moura, G.L.C.⁵ Simas, A.M.⁶ Peppe, C.⁷ Athayde-Filho, P.F.⁸

9
- 0037027438
- Fabian J, Hess BA (2002) Int J Quantum Chem 90:1055
- (2002) Int J Quantum Chem , vol.90 , pp. 1055
- Fabian, J.¹ Hess, B.A.²

10
- 0542368015
- Baker W, Ollis WD (1957) Quart Rev Chem Soc 11:15
- (1957) Quart Rev Chem Soc , vol.11 , pp. 15
- Baker, W.¹ Ollis, W.D.²

11
- 0012910727
- Oliveira MB, Miller J, Pereira AB, Galembeck SE, Moura GLC, Simas AM (1996) Phosphorus Sulfur Silicon Relat Elem 108:75
- (1996) Phosphorus Sulfur Silicon Relat Elem , vol.108 , pp. 75
- Oliveira, M.B.¹ Miller, J.² Pereira, A.B.³ Galembeck, S.E.⁴ Moura, G.L.C.⁵ Simas, A.M.⁶

12
- 0031766670
- Simas AM, Miller J, Athayade Filho PF (1998) Can J Chem 76:869
- (1998) Can J Chem , vol.76 , pp. 869
- Simas, A.M.¹ Miller, J.² Athayade Filho, P.F.³

13
- 0007529739
- Athayde-Filho PF, Miller J, Simas AM (1997) Chimia 51:453
- (1997) Chimia , vol.51 , pp. 453
- Athayde-Filho, P.F.¹ Miller, J.² Simas, A.M.³

14
- 0037045290
- Jaźwiński J, Staszewska-Krajewska O (2002) J Mol Struct 602:269
- (2002) J Mol Struct , vol.602 , pp. 269
- Jaźwiński, J.¹ Staszewska-Krajewska, O.²

15
- 0037453993
- Jaźwiński J, Kamieński B, Staszewska-Krajewska O, Webb G (2003) J Mol Struct 646:1
- (2003) J Mol Struct , vol.646 , pp. 1
- Jaźwiński, J.¹ Kamieński, B.² Staszewska-Krajewska, O.³ Webb, G.⁴

16
- 37049168911
- doi:10.1039/ JR9350000899
- Earl JC, Mackney AW (1935) J Chem Soc 899. doi:10.1039/ JR9350000899
- (1935) J Chem Soc , vol.899
- Earl, J.C.¹ Mackney, A.W.²

17
- 71749097873
- Browne DL, Harrity JPA (2010) Tetrahedron 66:553
- (2010) Tetrahedron , vol.66 , pp. 553
- Browne, D.L.¹ Harrity, J.P.A.²

18
- 37049155439
- doi:10.1039/JR9490000307
- Baker W, Ollis WD, Poole VD (1949) J Chem Soc 307. doi:10.1039/JR9490000307
- (1949) J Chem Soc , vol.307
- Baker, W.¹ Ollis, W.D.² Poole, V.D.³

19
- 0000233064
- Padwa A, Burgess EM, Gingrich HL, Roush DM (1982) J Org Chem 47:786
- (1982) J Org Chem , vol.47 , pp. 786
- Padwa, A.¹ Burgess, E.M.² Gingrich, H.L.³ Roush, D.M.⁴

20
- 33947231700
- Pellissier H (2007) Tetrahedron 63:3235
- (2007) Tetrahedron , vol.63 , pp. 3235
- Pellissier, H.¹

21
- 33847798639
- Potts KT, Choudhury DR, Elliott AJ, Singh UP (1976) J Org Chem 41:1724
- (1976) J Org Chem , vol.41 , pp. 1724
- Potts, K.T.¹ Choudhury, D.R.² Elliott, A.J.³ Singh, U.P.⁴

22
- 33845282623
- Moore DR, Mathias LJ (1987) J Org Chem 52:1599
- (1987) J Org Chem , vol.52 , pp. 1599
- Moore, D.R.¹ Mathias, L.J.²

23
- 3843133058
- Senff-Ribeiro A, Echevarria A, Silva EF, Franco CRC, Veiga SS, Oliveira MBM (2004) Br J Cancer 91:297
- (2004) Br J Cancer , vol.91 , pp. 297
- Senff-Ribeiro, A.¹ Echevarria, A.² Silva, E.F.³ Franco, C.R.C.⁴ Veiga, S.S.⁵ Oliveira, M.B.M.⁶

24
- 40949098614
- Ferreira WS, Freire-de-Lima L, Saraiva VB, Alisson-Silva F, Mendonça-Previato L, Previato JO, Echevarria A, Lima MEF (2008) Bioorg Med Chem 16:2984
- (2008) Bioorg Med Chem , vol.16 , pp. 2984
- Ferreira, W.S.¹ Freire-de-Lima, L.² Saraiva, V.B.³ Alisson-Silva, F.⁴ Mendonça-Previato, L.⁵ Previato, J.O.⁶ Echevarria, A.⁷ Lima, M.E.F.⁸

25
- 0036946453
- Silva EF, Canto-Cavalheiro MM, Braz VR, Cysne-Finkelstein L, Leon LL, Echevarria A (2002) Eur J Med Chem 37:979
- (2002) Eur J Med Chem , vol.37 , pp. 979
- Silva, E.F.¹ Canto-Cavalheiro, M.M.² Braz, V.R.³ Cysne-Finkelstein, L.⁴ Leon, L.L.⁵ Echevarria, A.⁶

26
- 34250166127
- Rodrigues RF, Silva EF, Echevarria A, Fajardo-Bonin R, Amaral VF, Leon LL, Canto-Cavalheiro MM (2007) Eur J Med Chem 42:1039
- (2007) Eur J Med Chem , vol.42 , pp. 1039
- Rodrigues, R.F.¹ Silva, E.F.² Echevarria, A.³ Fajardo-Bonin, R.⁴ Amaral, V.F.⁵ Leon, L.L.⁶ Canto-Cavalheiro, M.M.⁷

27
- 0030564746
- Moura GLC, Simas AM, Miller J (1996) Chem Phys Lett 257:639
- (1996) Chem Phys Lett , vol.257 , pp. 639
- Moura, G.L.C.¹ Simas, A.M.² Miller, J.³

28
- 0001674630
- Bezerra A, Gomes AS, Athayde-Filho P, Rocha G, Miller J, Simas A (1990) Chem Phys Lett 309:421
- (1990) Chem Phys Lett , vol.309 , pp. 421
- Bezerra, A.¹ Gomes, A.S.² Athayde-Filho, P.³ Rocha, G.⁴ Miller, J.⁵ Simas, A.⁶

29
- 0002445314
- Rakov N, Araújo CB, Rocha G, Simas A, Athayde-Filho PAF, Miller J (2000) Chem Phys Lett 332:13
- (2000) Chem Phys Lett , vol.332 , pp. 13
- Rakov, N.¹ Araújo, C.B.² Rocha, G.³ Simas, A.⁴ Athayde-Filho, P.A.F.⁵ Miller, J.⁶

30
- 34147182088
- Shettigar S, Umesh G, Chandrasekharan K, Kalluraya B (2007) Synth Met 157:142
- (2007) Synth Met , vol.157 , pp. 142
- Shettigar, S.¹ Umesh, G.² Chandrasekharan, K.³ Kalluraya, B.⁴

31
- 33746024585
- Pilla V, Araújo CB, Lira BF, Simas AM, Miller J, Athayde-Filho PF (2006) Opt Commun 264:225
- (2006) Opt Commun , vol.264 , pp. 225
- Pilla, V.¹ Araújo, C.B.² Lira, B.F.³ Simas, A.M.⁴ Miller, J.⁵ Athayde-Filho, P.F.⁶

32
- 0039303506
- Wiench JW, Stefaniak L, Tabaszewska A, Webb GA (1997) Electron J Theor Chem 2:71
- (1997) Electron J Theor Chem , vol.2 , pp. 71
- Wiench, J.W.¹ Stefaniak, L.² Tabaszewska, A.³ Webb, G.A.⁴

33
- 69249213882
- Fabian JD (2010) Dyes Pigments 84:36
- (2010) Dyes Pigments , vol.84 , pp. 36
- Fabian, J.D.¹

34
- 43049141516
- Zhao Y, Truhlar DG (2007) Theor Chem Acc 120:215
- (2007) Theor Chem Acc , vol.120 , pp. 215
- Zhao, Y.¹ Truhlar, D.G.²

35
- 75749083809
- Gaussian, Inc., Wallingford
- Frisch MJ et al (2009) Gaussian 09, revision A.1. Gaussian, Inc., Wallingford
- (2009) Gaussian 09, revision A.1
- Frisch, M.J.¹

36
- 80052271148
- Semichem Inc., Shawnee Mission
- Dennington R, Keith T, Millam J (2009) GaussView, Version 5. Semichem Inc., Shawnee Mission
- (2009) GaussView, Version 5
- Dennington, R.¹ Keith, T.² Millam, J.³

37
- 0002473993
- Weinhold F, Landis CR (2001) Chem Educ Res Pract Eur 2:91
- (2001) Chem Educ Res Pract Eur , vol.2 , pp. 91
- Weinhold, F.¹ Landis, C.R.²

38
- 84858221888
- Glendening ED, Landis CR, Weinhold F (2012) WIREs Comput Mol Sci 2:1
- (2012) WIREs Comput Mol Sci , vol.2 , pp. 1
- Glendening, E.D.¹ Landis, C.R.² Weinhold, F.³

39
- 1642469600
- Glendening ED, Weinhold F (1998) J Comput Chem 19:593
- (1998) J Comput Chem , vol.19 , pp. 593
- Glendening, E.D.¹ Weinhold, F.²

40
- 0742313022
- Glendening ED, Weinhold F (1998) J Comput Chem 19:610
- (1998) J Comput Chem , vol.19 , pp. 610
- Glendening, E.D.¹ Weinhold, F.²

41
- 15044348102
- Glendening ED, Badenhoop JK, Weinhold F (1998) J Comput Chem 19:628
- (1998) J Comput Chem , vol.19 , pp. 628
- Glendening, E.D.¹ Badenhoop, J.K.² Weinhold, F.³

42
- 0003964739
- doi:10.1007/10688787_803
- Graner G, Hirota E, Iijima T, Kuchitsu K, Ramsay DA, Vogt J, Vogt N (2001) Landolt-Börnstein-Group II Molecules and Radicals. doi:10.1007/10688787_803
- (2001) Landolt-Börnstein-Group II Molecules and Radicals
- Graner, G.¹ Hirota, E.² Iijima, T.³ Kuchitsu, K.⁴ Ramsay, D.A.⁵ Vogt, J.⁶ Vogt, N.⁷

43
- 0033514276
- Jaźiwińsk J, Staszewska O, Staszewski P, Stefaniak L, Wiench JW, Webb GA (1999) J Mol Struct 475:181
- (1999) J Mol Struct , vol.475 , pp. 181
- Jaźiwińsk, J.¹ Staszewska, O.² Staszewski, P.³ Stefaniak, L.⁴ Wiench, J.W.⁵ Webb, G.A.⁶

44
- 0003825713
- Accessed 17 May 2012
- NIST Computational Chemistry Comparison and Benchmark Database (2012) http://cccbdb.nist.gov/ Accessed 17 May 2012
- (2012) NIST Computational Chemistry Comparison and Benchmark Database

45
- 0002623025
- Inamoto N, Masuda S (1982) Chem Lett 11:1003
- (1982) Chem Lett , vol.11 , pp. 1003
- Inamoto, N.¹ Masuda, S.²

46
- 0031192417
- Baerends EJ, Gritsenko OV (1997) J Phys Chem A 101:5383
- (1997) J Phys Chem A , vol.101 , pp. 5383
- Baerends, E.J.¹ Gritsenko, O.V.²

47
- 0011083499
- Reed AE, Curtiss LA, Weinhold F (1988) Chem Rev 88:899
- (1988) Chem Rev , vol.88 , pp. 899
- Reed, A.E.¹ Curtiss, L.A.² Weinhold, F.³

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