SCOPUS 정보 검색 플랫폼

Volumn 15, Issue 1, 2014, Pages 165-176

Study of the diradicaloid character in a prototypical pancake-bonded dimer: The stacked tetracyanoethylene (TCNE) anion dimer and the neutral K 2TCNE2 complex

(5) Cui, Zhong Hua a Lischka, Hans b Mueller, Thomas c Plasser, Felix d Kertesz, Miklos a

a GEORGETOWN UNIVERSITY (United States)

b TEXAS TECH UNIVERSITY (United States)

c FORSCHUNGSZENTRUM JÜLICH (Germany)

d UNIVERSITY OF HEIDELBERG (Germany)

Author keywords

bond theory; density functional theory calculations; pancake bonding; radical ions; stacking interactions

Indexed keywords

ANION; ETHYLENE DERIVATIVE; NITRILE; TETRACYANOETHYLENE;

ARTICLE; BOND THEORY; CHEMISTRY; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIMERIZATION; ELECTRON; PANCAKE BONDING; RADICAL IONS; STACKING INTERACTIONS;

BOND THEORY; DENSITY FUNCTIONAL THEORY CALCULATIONS; PANCAKE BONDING; RADICAL IONS; STACKING INTERACTIONS;

ANIONS; DIMERIZATION; ELECTRONS; ETHYLENES; NITRILES;

EID: 84891883428 PISSN: 14394235 EISSN: 14397641 Source Type: Journal
DOI: 10.1002/cphc.201300784 Document Type: Article

Times cited : (44)

References (78)

1
- 0001633761
- J. S. Miller, D. M. O'Hare, A. Chakraborty, A. J. Epstein, J. Am. Chem. Soc. 1989, 111, 7853-7860
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 7853-7860
- Miller, J.S.¹ O'Hare, D.M.² Chakraborty, A.³ Epstein, A.J.⁴

2
- 0038961066
- D. A. Lemervovskii, R. A. Stukan, B. N. Tarasevich, Yu. L. Slovokhotov, M. Yu. Antipin, A. E. Kalinin, Yu. T. Struchkov, Koord. Khim. 1981, 7, 240-249
- (1981) Koord. Khim. , vol.7 , pp. 240-249
- Lemervovskii, D.A.¹ Stukan, R.A.² Tarasevich, B.N.³ Slovokhotov, Yu.L.⁴ Antipin, M.Yu.⁵ Kalinin, A.E.⁶ Struchkov, Yu.T.⁷

3
- 0034659832
- M. T. Johnson, C. F. Campana, B. M. Foxman, W. Desmarais, M. J. Vela, J. S. Miller, Chem. Eur. J. 2000, 6, 1805-1810
- (2000) Chem. Eur. J. , vol.6 , pp. 1805-1810
- Johnson, M.T.¹ Campana, C.F.² Foxman, B.M.³ Desmarais, W.⁴ Vela, M.J.⁵ Miller, J.S.⁶

4
- 63049139005
- P. M. B. Piccoli, A. J. Schultz, H. A. Sparkes, J. K. Howard, A. M. Arif, L. N. Dawe, J. S. Miller, CrystEngComm 2009, 11, 686-690
- (2009) CrystEngComm , vol.11 , pp. 686-690
- Piccoli, P.M.B.¹ Schultz, A.J.² Sparkes, H.A.³ Howard, J.K.⁴ Arif, A.M.⁵ Dawe, L.N.⁶ Miller, J.S.⁷

5
- 4344709225
- R. H. Boyd, W. D. Phillips, J. Chem. Phys. 1965, 43, 2927-2929.
- (1965) J. Chem. Phys. , vol.43 , pp. 2927-2929
- Boyd, R.H.¹ Phillips, W.D.²

6
- 0037166002
- M. E. Itkis, X. Chi, A. W. Cordes, R. C. Haddon, Science 2002, 296, 1443-1445
- (2002) Science , vol.296 , pp. 1443-1445
- Itkis, M.E.¹ Chi, X.² Cordes, A.W.³ Haddon, R.C.⁴

7
- 0034789097
- P. A. Koutentis, Y. Chen, Y. Cao, T. P. Best, M. E. Itkis, L. Beer, R. T. Oakley, A. W. Cordes, C. P. Brock, R. C. Haddon, J. Am. Chem. Soc. 2001, 123, 3864-3871
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 3864-3871
- Koutentis, P.A.¹ Chen, Y.² Cao, Y.³ Best, T.P.⁴ Itkis, M.E.⁵ Beer, L.⁶ Oakley, R.T.⁷ Cordes, A.W.⁸ Brock, C.P.⁹ Haddon, R.C.¹⁰

8
- 7444254953
- P. Liao, M. E. Itkis, R. T. Oakley, F. S. Tham, R. C. Haddon, J. Am. Chem. Soc. 2004, 126, 14297-14302.
- (2004) J. Am. Chem. Soc. , vol.126 , pp. 14297-14302
- Liao, P.¹ Itkis, M.E.² Oakley, R.T.³ Tham, F.S.⁴ Haddon, R.C.⁵

9
- 27144461164
- T. Devic, M. Yuan, J. Adams, D. C. Fredrickson, S. Lee, D. Venkataraman, J. Am. Chem. Soc. 2005, 127, 14616-14627
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 14616-14627
- Devic, T.¹ Yuan, M.² Adams, J.³ Fredrickson, D.C.⁴ Lee, S.⁵ Venkataraman, D.⁶

10
- 43449106197
- J. S. Huang, S. Kingsbury, M. Kertesz, Phys. Chem. Chem. Phys. 2008, 10, 2625-2635.
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 2625-2635
- Huang, J.S.¹ Kingsbury, S.² Kertesz, M.³

11
- 67650555658
- F. Mota, J. S. Miller, J. J. Novoa, J. Am. Chem. Soc. 2009, 131, 7699-7707.
- (2009) J. Am. Chem. Soc. , vol.131 , pp. 7699-7707
- Mota, F.¹ Miller, J.S.² Novoa, J.J.³

12
- 0004274056
- Wiley, New York, chap
- R. S. Mulliken, W. B. Person, Molecular Complexes, Wiley, New York, 1969, chap. 16.
- (1969) Molecular Complexes
- Mulliken, R.S.¹ Person, W.B.²

13
- 33644640265
- S. Suzuki, Y. Morita, K. Fukui, K. Sato, D. Shiomi, T. Takui, K. Nakasuji, J. Am. Chem. Soc. 2006, 128, 2530-2531.
- (2006) J. Am. Chem. Soc. , vol.128 , pp. 2530-2531
- Suzuki, S.¹ Morita, Y.² Fukui, K.³ Sato, K.⁴ Shiomi, D.⁵ Takui, T.⁶ Nakasuji, K.⁷

14
- 34250902579
- T. Kubo, A. Shimizu, M. Sakamoto, M. Uruichi, K. Yakushi, M. Nakano, D. Shiomi, K. Sato, T. Takui, Y. Morita, K. Nakasuji, Angew. Chem. 2005, 117, 6722-6726
- (2005) Angew. Chem. , vol.117 , pp. 6722-6726
- Kubo, T.¹ Shimizu, A.² Sakamoto, M.³ Uruichi, M.⁴ Yakushi, K.⁵ Nakano, M.⁶ Shiomi, D.⁷ Sato, K.⁸ Takui, T.⁹ Morita, Y.¹⁰ Nakasuji, K.¹¹

15
- 27144481377
- Angew. Chem. Int. Ed. 2005, 44, 6564-6568
- (2005) Angew. Chem. Int. Ed. , vol.44 , pp. 6564-6568

16
- 77955579306
- A. Shimizu, M. Uruichi, K. Yakushi, H. Matsuzaki, H. Okamoto, M. Nakano, Y. Hirao, K. Matsumoto, H. Kurata, T. Kubo, Angew. Chem. 2009, 121, 5590-5594
- (2009) Angew. Chem. , vol.121 , pp. 5590-5594
- Shimizu, A.¹ Uruichi, M.² Yakushi, K.³ Matsuzaki, H.⁴ Okamoto, H.⁵ Nakano, M.⁶ Hirao, Y.⁷ Matsumoto, K.⁸ Kurata, H.⁹ Kubo, T.¹⁰

17
- 70349897168
- Angew. Chem. Int. Ed. 2009, 48, 5482-5486
- (2009) Angew. Chem. Int. Ed. , vol.48 , pp. 5482-5486

18
- 0033544359
- X. Chi, M. E. Itkis, B. O. Patrick, T. M. Barclay, R. W. Reed, R. T. Oakley, A. W. Cordes, R. C. Haddon, J. Am. Chem. Soc. 1999, 121, 10395-10402
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 10395-10402
- Chi, X.¹ Itkis, M.E.² Patrick, B.O.³ Barclay, T.M.⁴ Reed, R.W.⁵ Oakley, R.T.⁶ Cordes, A.W.⁷ Haddon, R.C.⁸

19
- 22044452989
- S. K. Pal, M. E. Itkis, F. S. Tham, R. W. Reed, R. T. Oakley, R. C. Haddon, Science 2005, 309, 281-284
- (2005) Science , vol.309 , pp. 281-284
- Pal, S.K.¹ Itkis, M.E.² Tham, F.S.³ Reed, R.W.⁴ Oakley, R.T.⁵ Haddon, R.C.⁶

20
- 41149131676
- S. K. Pal, M. E. Itkis, F. S. Tham, R. W. Reed, R. T. Oakley, R. C. Haddon, J. Am. Chem. Soc. 2008, 130, 3942-3951
- (2008) J. Am. Chem. Soc. , vol.130 , pp. 3942-3951
- Pal, S.K.¹ Itkis, M.E.² Tham, F.S.³ Reed, R.W.⁴ Oakley, R.T.⁵ Haddon, R.C.⁶

21
- 84863919975
- H. Z. Beneberu, Y. H. Tian, M. Kertesz, Phys. Chem. Chem. Phys. 2012, 14, 10713-10725.
- (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 10713-10725
- Beneberu, H.Z.¹ Tian, Y.H.² Kertesz, M.³

22
- 34548730201
- Y. Wang, O. Haze, J. P. Dinnocenzo, S. Farid, R. S. Farid, I. R. Gould, J. Org. Chem. 2007, 72, 6970-6981.
- (2007) J. Org. Chem. , vol.72 , pp. 6970-6981
- Wang, Y.¹ Haze, O.² Dinnocenzo, J.P.³ Farid, S.⁴ Farid, R.S.⁵ Gould, I.R.⁶

23
- 34247099426
- J. J. Novoa, J. S. Miller, Acc. Chem. Res. 2007, 40, 189-196
- (2007) Acc. Chem. Res. , vol.40 , pp. 189-196
- Novoa, J.J.¹ Miller, J.S.²

24
- 0037021030
- R. E. Del Sesto, J. S. Miller, J. J. Novoa, P. Lafuente, Chem. Eur. J. 2002, 8, 4894-4908.
- (2002) Chem. Eur. J. , vol.8 , pp. 4894-4908
- Del Sesto, R.E.¹ Miller, J.S.² Novoa, J.J.³ Lafuente, P.⁴

25
- 77955357255
- Y.-H. Tian, M. Kertesz, J. Am. Chem. Soc. 2010, 132, 10648-10649.
- (2010) J. Am. Chem. Soc. , vol.132 , pp. 10648-10649
- Tian, Y.-H.¹ Kertesz, M.²

26
- 2942583138
- Y. Jung, M. Head-Gordon, Phys. Chem. Chem. Phys. 2004, 6, 2008-2011.
- (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 2008-2011
- Jung, Y.¹ Head-Gordon, M.²

27
- 6444231031
- D. Small, V. Zaitsev, Y. S. Jung, S. V. Rosokha, M. Head-Gordon, J. K. Kochi, J. Am. Chem. Soc. 2004, 126, 13850-13858.
- (2004) J. Am. Chem. Soc. , vol.126 , pp. 13850-13858
- Small, D.¹ Zaitsev, V.² Jung, Y.S.³ Rosokha, S.V.⁴ Head-Gordon, M.⁵ Kochi, J.K.⁶

28
- 0141923194
- J.-M. Lü, S. V. Rosokha, J. K. Kochi, J. Am. Chem. Soc. 2003, 125, 12161-12171.
- (2003) J. Am. Chem. Soc. , vol.125 , pp. 12161-12171
- Lü, J.-M.¹ Rosokha, S.V.² Kochi, J.K.³

29
- 84883224127
- J. Casado, P. M. Burrezo, F. J. Ramírez, J. T. Lopez Navarrete, S. H. Lapidus, W. Peter, P. W. Stephens, H.-L. Vo, J. S. Miller, F. Mota, J. J. Novoa, Angew. Chem. 2013, 125, 6549-6553
- (2013) Angew. Chem. , vol.125 , pp. 6549-6553
- Casado, J.¹ Burrezo, P.M.² Ramírez, F.J.³ Lopez Navarrete, J.T.⁴ Lapidus, S.H.⁵ Peter, W.⁶ Stephens, P.W.⁷ Vo, H.-L.⁸ Miller, J.S.⁹ Mota, F.¹⁰ Novoa, J.J.¹¹

30
- 84878914283
- Angew. Chem. Int. Ed. 2013, 52, 6421-6425.
- (2013) Angew. Chem. Int. Ed. , vol.52 , pp. 6421-6425

31
- 51349127644
- M. K. Chung, C. M. Hebling, J. W. Jorgenson, K. Severin, S. J. Lee, M. R. Gagne, J. Am. Chem. Soc. 2008, 130, 11819-11827.
- (2008) J. Am. Chem. Soc. , vol.130 , pp. 11819-11827
- Chung, M.K.¹ Hebling, C.M.² Jorgenson, J.W.³ Severin, K.⁴ Lee, S.J.⁵ Gagne, M.R.⁶

32
- 0346364989
- J. Jakowski, J. Simons, J. Am. Chem. Soc. 2003, 125, 16089-16096.
- (2003) J. Am. Chem. Soc. , vol.125 , pp. 16089-16096
- Jakowski, J.¹ Simons, J.²

33
- 0001597180
- J. J. Novoa, P. Lafuente, R. E. Del Sesto, J. S. Miller, Angew. Chem. 2001, 113, 2608-2613
- (2001) Angew. Chem. , vol.113 , pp. 2608-2613
- Novoa, J.J.¹ Lafuente, P.² Del Sesto, R.E.³ Miller, J.S.⁴

34
- 0035796428
- Angew. Chem. Int. Ed. 2001, 40, 2540-2545.
- (2001) Angew. Chem. Int. Ed. , vol.40 , pp. 2540-2545

35
- 33846578363
- I. García-Yoldi, F. Mota, J. J. Novoa, J. Comput. Chem. 2007, 28, 326-334.
- (2007) J. Comput. Chem. , vol.28 , pp. 326-334
- García-Yoldi, I.¹ Mota, F.² Novoa, J.J.³

36
- 81855227396
- Y. H. Tian, M. Kertesz, J. Phys. Chem. A 2011, 115, 13942-13949.
- (2011) J. Phys. Chem. A , vol.115 , pp. 13942-13949
- Tian, Y.H.¹ Kertesz, M.²

37
- 0141974520
- J. J. Novoa, P. Lafuente, R. E. Del Sesto, J. S. Miller, CrystEngComm 2002, 4, 373-377
- (2002) CrystEngComm , vol.4 , pp. 373-377
- Novoa, J.J.¹ Lafuente, P.² Del Sesto, R.E.³ Miller, J.S.⁴

38
- 0035937887
- J. S. Miller, D. T. Glatzhofer, G. Vazquez, R. S. Mclean, J. C. Calabrese, W. J. Marshall, J. W. Raebiger, Inorg. Chem. 2001, 40, 2058-2064
- (2001) Inorg. Chem. , vol.40 , pp. 2058-2064
- Miller, J.S.¹ Glatzhofer, D.T.² Vazquez, G.³ McLean, R.S.⁴ Calabrese, J.C.⁵ Marshall, W.J.⁶ Raebiger, J.W.⁷

39
- 0037124509
- J. W. Raebiger, J. S. Miller, Inorg. Chem. 2002, 41, 3308-3312.
- (2002) Inorg. Chem. , vol.41 , pp. 3308-3312
- Raebiger, J.W.¹ Miller, J.S.²

40
- 0007540294
- J. Kolc, J. Michl, J. Am. Chem. Soc. 1973, 95, 7391-7401.
- (1973) J. Am. Chem. Soc. , vol.95 , pp. 7391-7401
- Kolc, J.¹ Michl, J.²

41
- 84987084579
- K. Ruedenberg, L. M. Cheung, S. T. Elbert, Int. J. Quantum Chem. 1979, 16, 1069-1101
- (1979) Int. J. Quantum Chem. , vol.16 , pp. 1069-1101
- Ruedenberg, K.¹ Cheung, L.M.² Elbert, S.T.³

42
- 0000196761
- B. O. Roos, Adv. Chem. Phys. 1987, 69, 399-446
- (1987) Adv. Chem. Phys. , vol.69 , pp. 399-446
- Roos, B.O.¹

43
- 0001177596
- B. O. Roos, P. R. Taylor, P. E. M. Siegbahn, Chem. Phys. 1980, 48, 157-173.
- (1980) Chem. Phys. , vol.48 , pp. 157-173
- Roos, B.O.¹ Taylor, P.R.² Siegbahn, P.E.M.³

44
- 3343000028
- P. G. Szalay, R. J. Bartlett, Chem. Phys. Lett. 1993, 214, 481-488.
- (1993) Chem. Phys. Lett. , vol.214 , pp. 481-488
- Szalay, P.G.¹ Bartlett, R.J.²

45
- 84855857550
- P. G. Szalay, T. Müller, G. Gidofalvi, H. Lischka, R. Shepard, Chem. Rev. 2012, 112, 108-181.
- (2012) Chem. Rev. , vol.112 , pp. 108-181
- Szalay, P.G.¹ Müller, T.² Gidofalvi, G.³ Lischka, H.⁴ Shepard, R.⁵

46
- 0001946377
- A. Bunge, J. Chem. Phys. 1970, 53, 20-28.
- (1970) J. Chem. Phys. , vol.53 , pp. 20-28
- Bunge, A.¹

47
- 0000141448
- A basis set built by adding diffuse functions to the 6-31G(d) basis set. The latter is described in, R. Ditchfield, W. J. Hehre, J. A. Pople, J. Chem. Phys. 1971, 54, 724-728.
- (1971) J. Chem. Phys. , vol.54 , pp. 724-728
- Ditchfield, R.¹ Hehre, W.J.² Pople, J.A.³

48
- 26844534384
- R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, J. Chem. Phys. 1980, 72, 650-654.
- (1980) J. Chem. Phys. , vol.72 , pp. 650-654
- Krishnan, R.¹ Binkley, J.S.² Seeger, R.³ Pople, J.A.⁴

49
- 84907549145
- H. Lischka, R. Shepard, F. B. Brown, I. Shavitt, Int. J. Quantum Chem. 1981, S15, 91-100
- (1981) Int. J. Quantum Chem. , vol.15 S , pp. 91-100
- Lischka, H.¹ Shepard, R.² Brown, F.B.³ Shavitt, I.⁴

50
- 84990642394
- R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, J. G. Zhao, Int. J. Quantum Chem. Quantum Chem. Symp. 1988, 34, 149-165
- (1988) Int. J. Quantum Chem. Quantum Chem. Symp. , vol.34 , pp. 149-165
- Shepard, R.¹ Shavitt, I.² Pitzer, R.M.³ Comeau, D.C.⁴ Pepper, M.⁵ Lischka, H.⁶ Szalay, P.G.⁷ Ahlrichs, R.⁸ Brown, F.B.⁹ Zhao, J.G.¹⁰

51
- 33751324591
- H. Lischka, R. Shepard, I. Shavitt, R. M. Pitzer, M. Dallos, T. Müller, P. G. Szalay, F. B. Brown, R. Ahlrichs, H. J. Boehm, A. Chang, D. C. Comeau, R. Gdanitz, H. Dachsel, C. Ehrhardt, M. Ernzerhof, P. Höchtl, S. Irle, G. Kedziora, T. Kovar, V. Parasuk, M. J. M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schüler, M. Seth, E. A. Stahlberg, J.-G. Zhao, S. Yabushita, Z. Zhang, M. Barbatti, S. Matsika, M. Schuurmann, D. R. Yarkony, S. R. Brozell, E. V. Beck, J.-P. Blaudeau, COLUMBUS, an ab initio electronic structure program, release 5.9.1, 2006, www.univie.ac.at/columbus
- (2006) COLUMBUS, An Ab Initio Electronic Structure Program, Release 5.9.1
- Lischka, H.¹ Shepard, R.² Shavitt, I.³ Pitzer, R.M.⁴ Dallos, M.⁵ Müller, T.⁶ Szalay, P.G.⁷ Brown, F.B.⁸ Ahlrichs, R.⁹ Boehm, H.J.¹⁰ Chang, A.¹¹ Comeau, D.C.¹² Gdanitz, R.¹³ Dachsel, H.¹⁴ Ehrhardt, C.¹⁵ Ernzerhof, M.¹⁶ Höchtl, P.¹⁷ Irle, S.¹⁸ Kedziora, G.¹⁹ Kovar, T.²⁰ more..

52
- 0035111450
- H. Lischka, R. Shepard, R. M. Pitzer, I. Shavitt, M. Dallos, T. Müller, P. G. Szalay, M. Seth, G. S. Kedziora, S. Yabushita, Z. Y. Zhang, Phys. Chem. Chem. Phys. 2001, 3, 664-673.
- (2001) Phys. Chem. Chem. Phys. , vol.3 , pp. 664-673
- Lischka, H.¹ Shepard, R.² Pitzer, R.M.³ Shavitt, I.⁴ Dallos, M.⁵ Müller, T.⁶ Szalay, P.G.⁷ Seth, M.⁸ Kedziora, G.S.⁹ Yabushita, S.¹⁰ Zhang, Z.Y.¹¹

53
- 0003418036
- "The Analytic Gradient Method for Configuration Interaction Wave Functions":, R. Shepard, in Modern Electronic Structure Theory, Vol. 1 (Ed.:, D. R. Yarkony,), World Scientific, Singapore, 1995, p. 345
- (1995) Modern Electronic Structure Theory, Vol. 1 , pp. 345
- Shepard, R.¹

54
- 77954443001
- R. Shepard, H. Lischka, P. G. Szalay, T. Kovar, M. Ernzerhof, J. Chem. Phys. 1992, 96, 2085-2098
- (1992) J. Chem. Phys. , vol.96 , pp. 2085-2098
- Shepard, R.¹ Lischka, H.² Szalay, P.G.³ Kovar, T.⁴ Ernzerhof, M.⁵

55
- 0037054683
- H. Lischka, M. Dallos, R. Shepard, Mol. Phys. 2002, 100, 1647-1658.
- (2002) Mol. Phys. , vol.100 , pp. 1647-1658
- Lischka, H.¹ Dallos, M.² Shepard, R.³

56
- 0003498748
- T. Helgaker, H. J. A. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, T. Andersen, K. L. Bak, V. Bakken O. Christiansen, P. Dahle, E. K. Dalskov, T. Enevoldsen, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. Saue, P. R. Taylor, O. Vahtras, DALTON, an ab initio electronic structure program, release 1.0, 1997.
- (1997) DALTON, An Ab Initio Electronic Structure Program, Release 1.0
- Helgaker, T.¹ Jensen, H.J.A.² Jørgensen, P.³ Olsen, J.⁴ Ruud, K.⁵ Ågren, H.⁶ Andersen, T.⁷ Bak, K.L.⁸ Bakken O Christiansen, V.⁹ Dahle, P.¹⁰ Dalskov, E.K.¹¹ Enevoldsen, T.¹² Heiberg, H.¹³ Hettema, H.¹⁴ Jonsson, D.¹⁵ Kirpekar, S.¹⁶ Kobayashi, R.¹⁷ Koch, H.¹⁸ Mikkelsen, K.V.¹⁹ Norman, P.²⁰ more..

57
- 0002077637
- P. Császár, P. Pulay, J. Mol. Struct. 1984, 114, 31-34.
- (1984) J. Mol. Struct. , vol.114 , pp. 31-34
- Császár, P.¹ Pulay, P.²

58
- 0000443582
- See for example, R. M. Metzger, J. Chem. Phys. 1972, 57, 1870-1876.
- (1972) J. Chem. Phys. , vol.57 , pp. 1870-1876
- Metzger, R.M.¹

59
- 36148934545
- H. Hu, Z. Lu, W. Yang, J. Chem. Theory Comput. 2007, 3, 1004-1013.
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 1004-1013
- Hu, H.¹ Lu, Z.² Yang, W.³

60
- 0000327915
- K. Takatsuka, Y. Fueno, K. Yamaguchi, Theor. Chim. Acta 1978, 48, 175.
- (1978) Theor. Chim. Acta , vol.48 , pp. 175
- Takatsuka, K.¹ Fueno, Y.² Yamaguchi, K.³

61
- 0000640204
- See also, V. N. Staroverov, E. R. Davidson, Chem. Phys. Lett. 2000, 330, 161.
- (2000) Chem. Phys. Lett. , vol.330 , pp. 161
- Staroverov, V.N.¹ Davidson, E.R.²

62
- 0037472107
- M. Head-Gordon, Chem. Phys. Lett. 2003, 372, 508-511
- (2003) Chem. Phys. Lett. , vol.372 , pp. 508-511
- Head-Gordon, M.¹

63
- 9944241665
- M. Head-Gordon, Chem. Phys. Lett. 2003, 380, 488-489.
- (2003) Chem. Phys. Lett. , vol.380 , pp. 488-489
- Head-Gordon, M.¹

64
- 36749108838
- L. Noodleman, J. Chem. Phys. 1981, 74, 5737-5743
- (1981) J. Chem. Phys. , vol.74 , pp. 5737-5743
- Noodleman, L.¹

65
- 0000397750
- L. Noodleman, E. Davidson, Chem. Phys. 1986, 109, 131-143.
- (1986) Chem. Phys. , vol.109 , pp. 131-143
- Noodleman, L.¹ Davidson, E.²

66
- 79959190033
- Gaussian, Inc., Wallingford CT
- Gaussian 09 (Revision D.01), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
- (2013) Gaussian 09 (Revision D.01)
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴

67
- 11644266970
- R. S. Mulliken, J. Chem. Phys. 1955, 23, 1833-1840.
- (1955) J. Chem. Phys. , vol.23 , pp. 1833-1840
- Mulliken, R.S.¹

68
- 19744373567
- D. Small, V. Zaitsev, Y. Jung, S. V. Rosokha, M. Head-Gordon, J. K. Kochi, J. Am. Chem. Soc. 2005, 127, 7411-7420.
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 7411-7420
- Small, D.¹ Zaitsev, V.² Jung, Y.³ Rosokha, S.V.⁴ Head-Gordon, M.⁵ Kochi, J.K.⁶

69
- 84987058929
- J. A. Pople, R. Seeger, R. Krishnan, Int. J. Quantum Chem. 1977, S11, 149-163.
- (1977) Int. J. Quantum Chem. , vol.11 S , pp. 149-163
- Pople, J.A.¹ Seeger, R.² Krishnan, R.³

70
- 84862193950
- B. Wang, D. G. Truhlar, J. Chem. Theory Comput. 2012, 8, 1989-1998.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 1989-1998
- Wang, B.¹ Truhlar, D.G.²

71
- 11644312351
- G. D. Scholes, K. P. Ghiggino, J. Phys. Chem. 1994, 98, 4580-4590.
- (1994) J. Phys. Chem. , vol.98 , pp. 4580-4590
- Scholes, G.D.¹ Ghiggino, K.P.²

72
- 0033599299
- K. Goto, T. Kubo, K. Yamamoto, K. Nakasuji, K. Sato, D. Shiomi, T. Takui, M. Kubota, T. Kobayashi, K. Yakusi, J. Ouyang, J. Am. Chem. Soc. 1999, 121, 1619-1620.
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 1619-1620
- Goto, K.¹ Kubo, T.² Yamamoto, K.³ Nakasuji, K.⁴ Sato, K.⁵ Shiomi, D.⁶ Takui, T.⁷ Kubota, M.⁸ Kobayashi, T.⁹ Yakusi, K.¹⁰ Ouyang, J.¹¹

73
- 55849122247
- X. Li, J. Paldus, J. Chem. Phys. 2008, 129, 174101
- (2008) J. Chem. Phys. , vol.129 , pp. 174101
- Li, X.¹ Paldus, J.²

74
- 77950176865
- K. Kamada, K. Ohta, A. Shimizu, T. Kubo, R. Kishi, H. Takahashi, E. Botek, B. Champagne, M. Nakano, J. Phys. Chem. Lett. 2010, 1, 937-940.
- (2010) J. Phys. Chem. Lett. , vol.1 , pp. 937-940
- Kamada, K.¹ Ohta, K.² Shimizu, A.³ Kubo, T.⁴ Kishi, R.⁵ Takahashi, H.⁶ Botek, E.⁷ Champagne, B.⁸ Nakano, M.⁹

75
- 0006660037
- J. Michl, Acc. Chem. Res. 1990, 23, 127-128
- (1990) Acc. Chem. Res. , vol.23 , pp. 127-128
- Michl, J.¹

76
- 4243542678
- A. Rajca, Chem. Rev. 1994, 94, 871-893.
- (1994) Chem. Rev. , vol.94 , pp. 871-893
- Rajca, A.¹

77
- 84891868521
- F. Plasser, H. Pasalic, M. H. Gerzabek, F. Libsch, R. Reiter, J. Burgdorfer, T. Muller, R. Shepard, H. Lischka, Angew. Chem. 2013, 125, 2641-2644
- (2013) Angew. Chem. , vol.125 , pp. 2641-2644
- Plasser, F.¹ Pasalic, H.² Gerzabek, M.H.³ Libsch, F.⁴ Reiter, R.⁵ Burgdorfer, J.⁶ Muller, T.⁷ Shepard, R.⁸ Lischka, H.⁹

78
- 84874236855
- Angew. Chem. Int. Ed. 2013, 52, 2581-2584.
- (2013) Angew. Chem. Int. Ed. , vol.52 , pp. 2581-2584

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.