SCOPUS 정보 검색 플랫폼

Bulgarian Chemical Communications

Volumn 46, Issue Special Issue A, 2014, Pages 228-237

Prediction of the color of dyes by using time-dependent density functional theory (TD-DFT)

(3) Kawauchi, S a Antonov, L a,b Okuno, Y c

a TOKYO INSTITUTE OF TECHNOLOGY (Japan)

b INSTITUTE OF ORGANIC CHEMISTRY (Bulgaria)

c KOKUSHIKAN UNIVERSITY (Japan)

Author keywords

M06 2X; Organic dyes; PBE0; TD DFT; UV Vis spectra; B97XD

Indexed keywords

EID: 84988410947 PISSN: 08619808 EISSN: None Source Type: Journal
DOI: None Document Type: Article

Times cited : (41)

References (50)

1
- 84952761361
- Wiley-VCH, Weinheim
- H. Zollinger, Color - A Multidisciplinary Approach, Wiley-VCH, Weinheim, 1999.
- (1999) Color - A Multidisciplinary Approach
- Zollinger, H.¹

2
- 0003995151
- Springer-Verlag, Berlin
- J. Fabian, H. Hartmann, Light Absorption of Organic Colorants: Theoretical Treatment and Empirical Rules, Springer-Verlag, Berlin, 1980.
- (1980) Light Absorption of Organic Colorants: Theoretical Treatment and Empirical Rules
- Fabian, J.¹ Hartmann, H.²

3
- 0003459320
- Academic Press, London
- J. Griffiths, Colour and Constitution of Organic Molecules, Academic Press, London, 1976.
- (1976) Colour and Constitution of Organic Molecules
- Griffiths, J.¹

4
- 33845378695
- C. Forber, E. Kelusky, N. Bunce, M. Zerner, J. Am. Chem. Soc., 107, 5884 (1985).
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 5884
- Forber, C.¹ Kelusky, E.² Bunce, N.³ Zerner, M.⁴

5
- 0000522270
- M. Adachi, S. Nakamura, Dyes Pigm., 17, 287 (1991).
- (1991) Dyes Pigm. , vol.17 , pp. 287
- Adachi, M.¹ Nakamura, S.²

6
- 44649104458
- A. Matsuura, H. Sato, W. Sotoyama, A. Takahashi, M. Sakurai, J. Mol. Struct.: Theochem, 860, 119 (2008).
- (2008) J. Mol. Struct.: Theochem , vol.860 , pp. 119
- Matsuura, A.¹ Sato, H.² Sotoyama, W.³ Takahashi, A.⁴ Sakurai, M.⁵

7
- 0034439555
- S. Kawauchi, K. Mita, M. Satoh, J. Komiyama, J. Watanabe, Y. Tamura, K. Mori, K. Suzuki, Nonlinear Optics, 26, 221 (2000).
- (2000) Nonlinear Optics , vol.26 , pp. 221
- Kawauchi, S.¹ Mita, K.² Satoh, M.³ Komiyama, J.⁴ Watanabe, J.⁵ Tamura, Y.⁶ Mori, K.⁷ Suzuki, K.⁸

8
- 0034253705
- D. Guillaumont, S. Nakamura, Dyes Pigm., 46, 85 (2000).
- (2000) Dyes Pigm. , vol.46 , pp. 85
- Guillaumont, D.¹ Nakamura, S.²

9
- 13944253757
- P. C. Chen, Y. C. Chieh, J. C. Wu, J. Mol. Struct.: Theochem, 715, 183 (2005).
- (2005) J. Mol. Struct.: Theochem , vol.715 , pp. 183
- Chen, P.C.¹ Chieh, Y.C.² Wu, J.C.³

10
- 84872703144
- C. Adamo, D. Jacquemin, Chem. Soc. Rev., 42, 845 (2013).
- (2013) Chem. Soc. Rev. , vol.42 , pp. 845
- Adamo, C.¹ Jacquemin, D.²

11
- 84880571184
- A. D. Laurent, D. Jacquemin, Int. J. Quant. Chem., 17, 2019 (2013).
- (2013) Int. J. Quant. Chem. , vol.17 , pp. 2019
- Laurent, A.D.¹ Jacquemin, D.²

12
- 80053492193
- D. Jacquemin, J. Preat, E. A. Perpete, D. P. Vercauteren, J.-M. Andre, I. Ciofini, C. Adamo, Int. J. Quant. Chem., 111, 4224 (2011).
- (2011) Int. J. Quant. Chem. , vol.111 , pp. 4224
- Jacquemin, D.¹ Preat, J.² Perpete, E.A.³ Vercauteren, D.P.⁴ Andre, J.-M.⁵ Ciofini, I.⁶ Adamo, C.⁷

13
- 10644250257
- P. Hohenberg, W. Kohn, Phys. Rev., 136B, 864 (1964).
- (1964) Phys. Rev. , vol.136 B , pp. 864
- Hohenberg, P.¹ Kohn, W.²

14
- 0042113153
- W. Kohn, L. J. Sham, Phys. Rev., 140, A1133 (1965).
- (1965) Phys. Rev. , vol.140 , pp. A1133
- Kohn, W.¹ Sham, L.J.²

15
- 0032533083
- R. E. Stratman, G. E. Scuseria, M. J. Frisch, J. Chem. Phys., 109, 8218 (1998).
- (1998) J. Chem. Phys. , vol.109 , pp. 8218
- Stratman, R.E.¹ Scuseria, G.E.² Frisch, M.J.³

16
- 84988388731
- Wiley-VCH, Weinheim
- B. Mennucci Computational Spectroscopy, Ed. J. Grunenberg, Wiley-VCH, Weinheim, 2010, pp. 151-168.
- (2010) B. Mennucci Computational Spectroscopy , pp. 151-168
- Grunenberg, J.¹

17
- 84885551142
- ed. by P. Comba, Wiley-VCH, Weinheim
- P. H. P. Harbach, A. Dreuw, Modeling of Molecular Properties, ed. by P. Comba, Wiley-VCH, Weinheim, 2011, pp. 29-45.
- (2011) Modeling of Molecular Properties , pp. 29-45
- Harbach, P.H.P.¹ Dreuw, A.²

18
- 70449350937
- and the references cited therein in respect of the available training sets
- D. Jacquemin, V. Watherlet, E. A. Perpete, G. E. Scuseria, C. Adamo, J. Chem. Theory Comput., 5, 2420 (2009) and the references cited therein in respect of the available training sets.
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 2420
- Jacquemin, D.¹ Watherlet, V.² Perpete, E.A.³ Scuseria, G.E.⁴ Adamo, C.⁵

19
- 0000189651
- A. D. Becke, J. Chem. Phys., 98, 5648 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

20
- 0345491105
- C. Lee, W. Yang, R.G. Parr, Phys. Rev., 37B, 785 (1988).
- (1988) Phys. Rev. , vol.37 B , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

21
- 0000216001
- S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys., 58, 1200 (1980).
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

22
- 33751157732
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem., 98, 11623 (1994).
- (1994) J. Phys. Chem. , vol.98 , pp. 11623
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

23
- 55849117399
- J.-D. Chai, M. Head-Gordon, Phys. Chem. Chem. Phys., 10, 6615 (2008).
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 6615
- Chai, J.-D.¹ Head-Gordon, M.²

24
- 43049141516
- Y. Zhao, D. G. Truhlar, Theor. Chem. Acc., 120, 215 (2008).
- (2008) Theor. Chem. Acc. , vol.120 , pp. 215
- Zhao, Y.¹ Truhlar, D.G.²

25
- 4243943295
- J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

26
- 0001475454
- C. Adamo, V. Barone, J. Chem. Phys., 110, 6158 (1999).
- (1999) J. Chem. Phys. , vol.110 , pp. 6158
- Adamo, C.¹ Barone, V.²

27
- 33746563448
- Y. Shao, L.F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, Phys. Chem. Chem. Phys., 8, 3172 (2006).
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 3172
- Shao, Y.¹ Molnar, L.F.² Jung, Y.³ Kussmann, J.⁴ Ochsenfeld, C.⁵

28
- 0037571112
- T. A. Halgren, J. Comp. Chem., 17, 490 (1996).
- (1996) J. Comp. Chem. , vol.17 , pp. 490
- Halgren, T.A.¹

29
- 70450206724
- Revision A.02, Gaussian, Inc., Wallingford CT
- 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, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09, Revision A.02, Gaussian, Inc., Wallingford CT, 2009.
- (2009) Gaussian 09
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Scalmani, G.⁷ Barone, V.⁸ Mennucci, B.⁹ Petersson, G.A.¹⁰ Nakatsuji, H.¹¹ Caricato, M.¹² Li, X.¹³ Hratchian, H.P.¹⁴ Izmaylov, A.F.¹⁵ Bloino, J.¹⁶ Zheng, G.¹⁷ Sonnenberg, J.L.¹⁸ Hada, M.¹⁹ Ehara, M.²⁰ more..

30
- 2442617487
- J. S. Binkley, J. A. Pople, W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980).
- (1980) J. Am. Chem. Soc. , vol.102 , pp. 939
- Binkley, J.S.¹ Pople, J.A.² Hehre, W.J.³

31
- 84988435233
- UV-visible absorption and emission energies in condensed phase by PCM/TD-DFT methods
- V. Barone (Ed.), Wiley-VCH, Weinhein
- R. Improta, UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods, in Computational Strategies for Spectroscopy, V. Barone (Ed.), Wiley-VCH, Weinhein, 2012.
- (2012) Computational Strategies for Spectroscopy
- Improta, R.¹

32
- 84961980477
- J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev., 105, 2999 (2005).
- (2005) Chem. Rev. , vol.105 , pp. 2999
- Tomasi, J.¹ Mennucci, B.² Cammi, R.³

33
- 84890021933
- S. B. Boys, F. Bernardi, Mol. Phys., 19, 553 (1970).
- (1970) Mol. Phys. , vol.19 , pp. 553
- Boys, S.B.¹ Bernardi, F.²

34
- 30244527819
- S. Simon, M. Duran, J. J. Dannenberg, J. Chem. Phys., 105, 11024 (1996).
- (1996) J. Chem. Phys. , vol.105 , pp. 11024
- Simon, S.¹ Duran, M.² Dannenberg, J.J.³

35
- 0013470660
- W. R. Brode, E. G. Pearson, G. M. Wyman, J. Am. Chem. Soc., 76, 1034 (1954).
- (1954) J. Am. Chem. Soc. , vol.76 , pp. 1034
- Brode, W.R.¹ Pearson, E.G.² Wyman, G.M.³

36
- 84982057221
- R. Pummerer, G. Marondel, Liebigs Ann. Chem., 602, 228 (1957).
- (1957) Liebigs Ann. Chem. , vol.602 , pp. 228
- Pummerer, R.¹ Marondel, G.²

37
- 84951360667
- R. Pummerer, G. Marondel, Chem. Ber., 93, 2834 (1960).
- (1960) Chem. Ber. , vol.93 , pp. 2834
- Pummerer, R.¹ Marondel, G.²

38
- 0000038014
- S. Yamamoto, N. Nishimura, S. Hasegawa, Bull. Chem. Soc. Jpn, 44, 2018 (1971).
- (1971) Bull. Chem. Soc. Jpn , vol.44 , pp. 2018
- Yamamoto, S.¹ Nishimura, N.² Hasegawa, S.³

39
- 0026005367
- H. Mustroph, Dyes Pigm., 15, 129 (1991).
- (1991) Dyes Pigm. , vol.15 , pp. 129
- Mustroph, H.¹

40
- 21344488296
- S. Lunak Jr., M. Nepas, R. Hrdina, H. Mustroph, Chem. Phys., 184, 255 (1994).
- (1994) Chem. Phys. , vol.184 , pp. 255
- Lunak, S.¹ Nepas, M.² Hrdina, R.³ Mustroph, H.⁴

41
- 84980122584
- M. G. W. Bell, M. Day, A. T. Peters, J. Soc. Dyers Colour., 82, 410 (1966).
- (1966) J. Soc. Dyers Colour , vol.82 , pp. 410
- Bell, M.G.W.¹ Day, M.² Peters, A.T.³

42
- 0001216602
- H. Labhart, Helv. Chim. Acta, 40, 1410 (1957).
- (1957) Helv. Chim. Acta , vol.40 , pp. 1410
- Labhart, H.¹

43
- 84988357428
- K.-Y. Chu, J. Griffiths, J. Chem. Res. (S), 180 (1978).
- (1978) J. Chem. Res. (S) , vol.180
- Chu, K.-Y.¹ Griffiths, J.²

44
- 0008255856
- L. A. Jones, C. K. Hancock, J. Org. Chem., 25, 226 (1960).
- (1960) J. Org. Chem. , vol.25 , pp. 226
- Jones, L.A.¹ Hancock, C.K.²

45
- 37049054440
- C. C. Barker, M. H. Bride, G. Hallas, A. Stamp, J. Chem. Soc., 1285 (1961).
- (1961) J. Chem. Soc. , vol.1285
- Barker, C.C.¹ Bride, M.H.² Hallas, G.³ Stamp, A.⁴

46
- 84988357847
- C. C. Barker, G. Hallas, J. Chem. Soc., 1529 (1961).
- (1961) J. Chem. Soc. , vol.1529
- Barker, C.C.¹ Hallas, G.²

47
- 84982614610
- A. S. Ferguson, G. Hallas, J. Soc. Dyers Colour., 87, 187 (1971).
- (1971) J. Soc. Dyers Colour. , vol.87 , pp. 187
- Ferguson, A.S.¹ Hallas, G.²

48
- 84982061273
- A. S. Ferguson, G. Hallas, J. Soc. Dyers Colour., 89, 22 (1973).
- (1973) J. Soc. Dyers Colour. , vol.89 , pp. 22
- Ferguson, A.S.¹ Hallas, G.²

49
- 0034392966
- L. Antonov, D. Nedeltcheva, Chem. Soc. Rev., 29, 217 (2000).
- (2000) Chem. Soc. Rev. , vol.29 , pp. 217
- Antonov, L.¹ Nedeltcheva, D.²

50
- 0000231336
- L. Antonov, S. Stoyanov, Appl. Spectrosc., 47, 1030 (1993).
- (1993) Appl. Spectrosc. , vol.47 , pp. 1030
- Antonov, L.¹ Stoyanov, S.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.