메뉴 건너뛰기




Volumn 1040-1041, Issue , 2014, Pages 274-286

Excited states of porphyrin and porphycene aggregates: Computational insights

Author keywords

Aggregate; Density Functional Theory; Dispersion; Photochemistry; Porphycene; Porphyrin

Indexed keywords


EID: 84903882529     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2014.03.014     Document Type: Article
Times cited : (12)

References (84)
  • 1
    • 36149008463 scopus 로고
    • On the transformation of light into heat in solids. II
    • Frenkel J. On the transformation of light into heat in solids. II. Phys. Rev. 1931, 37:1276-1294.
    • (1931) Phys. Rev. , vol.37 , pp. 1276-1294
    • Frenkel, J.1
  • 2
    • 77949351001 scopus 로고    scopus 로고
    • Theory of the J-band: from the Frenkel exciton to charge transfer
    • Egorov V.V. Theory of the J-band: from the Frenkel exciton to charge transfer. Phys. Procedia 2009, 2(2):223-326.
    • (2009) Phys. Procedia , vol.2 , Issue.2 , pp. 223-326
    • Egorov, V.V.1
  • 4
    • 70350681244 scopus 로고    scopus 로고
    • Theoretical studies on excited state proton transfer tautomerism reaction and spectroscopic properties of 8-hydroxyquinoline monomers and dimers
    • Zhou Z.-Y., Shan G.-G., Zhu Y.-L., Yu X.-J., Dong Y.-H., Zhao J.-Y. Theoretical studies on excited state proton transfer tautomerism reaction and spectroscopic properties of 8-hydroxyquinoline monomers and dimers. J. Struct. Chem. 2009, 50(4):606-612.
    • (2009) J. Struct. Chem. , vol.50 , Issue.4 , pp. 606-612
    • Zhou, Z.-Y.1    Shan, G.-G.2    Zhu, Y.-L.3    Yu, X.-J.4    Dong, Y.-H.5    Zhao, J.-Y.6
  • 5
    • 84873334515 scopus 로고    scopus 로고
    • MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers
    • R. Verzeni, O. Mó, A. Cimas, I. Corral, M. Yáñez. MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers. Theor. Chem. Acc. 2013, 132(3):1-10.
    • (2013) Theor. Chem. Acc. , vol.132 , Issue.3 , pp. 1-10
    • Verzeni, R.1    Mó, O.2    Cimas, A.3    Corral, I.4    Yáñez, M.5
  • 7
    • 67949103470 scopus 로고    scopus 로고
    • The role of adenine excimers in the photophysics of oligonucleotides
    • Olaso-Gonzalez G., Merchan M., Serrano-Andres L. The role of adenine excimers in the photophysics of oligonucleotides. J. Am. Chem. Soc. 2009, 131(12):4368-4377.
    • (2009) J. Am. Chem. Soc. , vol.131 , Issue.12 , pp. 4368-4377
    • Olaso-Gonzalez, G.1    Merchan, M.2    Serrano-Andres, L.3
  • 8
    • 84903365936 scopus 로고    scopus 로고
    • Theoretical study of the electronic excitations of free-base porphyrinar2 van der waals complexes
    • Fukuda R., Ehara M. Theoretical study of the electronic excitations of free-base porphyrinar2 van der waals complexes. J. Chem. Phys. 2013, 139(7):74303-74310.
    • (2013) J. Chem. Phys. , vol.139 , Issue.7 , pp. 74303-74310
    • Fukuda, R.1    Ehara, M.2
  • 9
    • 67849101722 scopus 로고    scopus 로고
    • Semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms reliably describes various types of noncovalent complexes
    • Rezác J., Fanfrlík J., Salahub D., Hobza P. Semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms reliably describes various types of noncovalent complexes. J. Chem. Theory Comput. 2009, 5(7):1749-1760.
    • (2009) J. Chem. Theory Comput. , vol.5 , Issue.7 , pp. 1749-1760
    • Rezác, J.1    Fanfrlík, J.2    Salahub, D.3    Hobza, P.4
  • 10
    • 77449127270 scopus 로고    scopus 로고
    • Computational and experimental study of the structure, binding preferences, and spectroscopy of nickel(II) and vanadyl porphyrins in petroleum
    • Stoyanov S.R., Yin C.-X., Gray M.R., Stryker J.M., Gusarov S., Kovalenko A. Computational and experimental study of the structure, binding preferences, and spectroscopy of nickel(II) and vanadyl porphyrins in petroleum. J. Phys. Chem. B 2010, 114(6):2180-2188.
    • (2010) J. Phys. Chem. B , vol.114 , Issue.6 , pp. 2180-2188
    • Stoyanov, S.R.1    Yin, C.-X.2    Gray, M.R.3    Stryker, J.M.4    Gusarov, S.5    Kovalenko, A.6
  • 11
    • 84879872924 scopus 로고    scopus 로고
    • Induced optical activity of DNA-templated cyanine dye aggregates: exciton coupling theory and TD-DFT studies
    • Maj M., Jeon J., Gra R.W., Cho M. Induced optical activity of DNA-templated cyanine dye aggregates: exciton coupling theory and TD-DFT studies. J. Phys. Chem. A 2013, 117(29):5909-5918.
    • (2013) J. Phys. Chem. A , vol.117 , Issue.29 , pp. 5909-5918
    • Maj, M.1    Jeon, J.2    Gra, R.W.3    Cho, M.4
  • 12
    • 84879891901 scopus 로고    scopus 로고
    • π-Stacked polyphenolic dimers: a case study using dispersion-corrected methods
    • Bayach I., Sancho-Garca J., Meo F.D., Weber J.-F., Trouillas P. π-Stacked polyphenolic dimers: a case study using dispersion-corrected methods. Chem. Phys. Lett. 2013, 578(0):120-125.
    • (2013) Chem. Phys. Lett. , vol.578 , Issue.0 , pp. 120-125
    • Bayach, I.1    Sancho-Garca, J.2    Meo, F.D.3    Weber, J.-F.4    Trouillas, P.5
  • 13
    • 38649130206 scopus 로고    scopus 로고
    • Time-dependent density functional study of excimers and exciplexes of organic molecules
    • Huenerbein R., Grimme S. Time-dependent density functional study of excimers and exciplexes of organic molecules. Chem. Phys. 2008, 343(23):362-371.
    • (2008) Chem. Phys. , vol.343 , Issue.23 , pp. 362-371
    • Huenerbein, R.1    Grimme, S.2
  • 14
    • 84857713714 scopus 로고    scopus 로고
    • Hierarchal light-harvesting aggregates and their potential for solar energy applications
    • McHale J.L. Hierarchal light-harvesting aggregates and their potential for solar energy applications. J. Phys. Chem. Lett. 2012, 3(5):587-597.
    • (2012) J. Phys. Chem. Lett. , vol.3 , Issue.5 , pp. 587-597
    • McHale, J.L.1
  • 15
    • 79953237097 scopus 로고    scopus 로고
    • J-aggregates: from serendipitous discovery to supramolecular engineering of functional dye materials
    • Wrthner F., Kaiser T.E., Saha-Mller C.R. J-aggregates: from serendipitous discovery to supramolecular engineering of functional dye materials. Angew. Chem. Int. Ed. 2011, 50(15):3376-3410.
    • (2011) Angew. Chem. Int. Ed. , vol.50 , Issue.15 , pp. 3376-3410
    • Wrthner, F.1    Kaiser, T.E.2    Saha-Mller, C.R.3
  • 16
    • 84862513708 scopus 로고    scopus 로고
    • Nanostructural hybrid sensitizers for photodynamic therapy
    • Kepczynski M., Dzieciuch M., Nowakowska M. Nanostructural hybrid sensitizers for photodynamic therapy. Curr. Pharm. Des. 2012, 18(18):2607-2621.
    • (2012) Curr. Pharm. Des. , vol.18 , Issue.18 , pp. 2607-2621
    • Kepczynski, M.1    Dzieciuch, M.2    Nowakowska, M.3
  • 17
    • 55849117399 scopus 로고    scopus 로고
    • Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
    • Chai J.-D., Head-Gordon M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys. Chem. Chem. Phys. 2008, 10:6615-6620.
    • (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 6615-6620
    • Chai, J.-D.1    Head-Gordon, M.2
  • 18
    • 4043164887 scopus 로고    scopus 로고
    • Accurate description of van der waals complexes by density functional theory including empirical corrections
    • Grimme S. Accurate description of van der waals complexes by density functional theory including empirical corrections. J. Comput. Chem. 2004, 25(12):1463-1473.
    • (2004) J. Comput. Chem. , vol.25 , Issue.12 , pp. 1463-1473
    • Grimme, S.1
  • 19
    • 0742271396 scopus 로고    scopus 로고
    • Research advances in the use of tetrapyrrolic photosensitizers for photodynamic therapy
    • Nyman E.S., Hynninen P.H. Research advances in the use of tetrapyrrolic photosensitizers for photodynamic therapy. J. Photochem. Photobiol. B 2004, 73(12):1-28.
    • (2004) J. Photochem. Photobiol. B , vol.73 , Issue.12 , pp. 1-28
    • Nyman, E.S.1    Hynninen, P.H.2
  • 20
    • 0028826722 scopus 로고
    • In vivo damage to chorioallantoic membrane blood vessels by porphycene-induced photodynamic therapy
    • Gottfried V., Davidi R., Averbuj C., Kimel S. In vivo damage to chorioallantoic membrane blood vessels by porphycene-induced photodynamic therapy. J. Photochem. Photobiol. B 1995, 30(23):115-121.
    • (1995) J. Photochem. Photobiol. B , vol.30 , Issue.23 , pp. 115-121
    • Gottfried, V.1    Davidi, R.2    Averbuj, C.3    Kimel, S.4
  • 22
    • 34247466430 scopus 로고    scopus 로고
    • Two-photon absorption in tetraphenylporphycenes: are porphycenes better candidates than porphyrins for providing optimal optical properties for two-photon photodynamic therapy?
    • Arnbjerg J., Jimenez-Banzo A., Paterson M.J., Nonell S., Borrell J.I., Christiansen O., Ogilby P.R. Two-photon absorption in tetraphenylporphycenes: are porphycenes better candidates than porphyrins for providing optimal optical properties for two-photon photodynamic therapy?. J. Am. Chem. Soc. 2007, 129(16):5188-5199.
    • (2007) J. Am. Chem. Soc. , vol.129 , Issue.16 , pp. 5188-5199
    • Arnbjerg, J.1    Jimenez-Banzo, A.2    Paterson, M.J.3    Nonell, S.4    Borrell, J.I.5    Christiansen, O.6    Ogilby, P.R.7
  • 23
    • 3242772115 scopus 로고    scopus 로고
    • Current clinical and preclinical photosensitizers for use in photodynamic therapy
    • Detty M.R., Gibson S.L., Wagner S.J. Current clinical and preclinical photosensitizers for use in photodynamic therapy. J. Med. Chem. 2004, 47(16):3897-3915.
    • (2004) J. Med. Chem. , vol.47 , Issue.16 , pp. 3897-3915
    • Detty, M.R.1    Gibson, S.L.2    Wagner, S.J.3
  • 24
    • 33751385535 scopus 로고
    • Artificial photosynthesis. 1. Photosensitization of titania solar cells with chlorophyll derivatives and related natural porphyrins
    • Kay A., Graetzel M. Artificial photosynthesis. 1. Photosensitization of titania solar cells with chlorophyll derivatives and related natural porphyrins. J. Phys. Chem. 1993, 97(23):6272-6277.
    • (1993) J. Phys. Chem. , vol.97 , Issue.23 , pp. 6272-6277
    • Kay, A.1    Graetzel, M.2
  • 25
    • 2442480288 scopus 로고    scopus 로고
    • High efficiency photocurrent generation by two-dimensional mixed J-aggregates of cyanine dyes
    • Kawasaki M., Aoyama S. High efficiency photocurrent generation by two-dimensional mixed J-aggregates of cyanine dyes. Chem. Commun. 2004, 988-989.
    • (2004) Chem. Commun. , pp. 988-989
    • Kawasaki, M.1    Aoyama, S.2
  • 26
    • 84857713714 scopus 로고    scopus 로고
    • Hierarchal light-harvesting aggregates and their potential for solar energy applications
    • McHale J.L. Hierarchal light-harvesting aggregates and their potential for solar energy applications. J. Phys. Chem. Lett. 2012, 3(5):587-597.
    • (2012) J. Phys. Chem. Lett. , vol.3 , Issue.5 , pp. 587-597
    • McHale, J.L.1
  • 27
    • 79959818899 scopus 로고    scopus 로고
    • On the way to biomimetic dye aggregate solar cells
    • Marek P.L., Hahn H., Balaban T.S. On the way to biomimetic dye aggregate solar cells. Energy Environ. Sci. 2011, 4:2366-2378.
    • (2011) Energy Environ. Sci. , vol.4 , pp. 2366-2378
    • Marek, P.L.1    Hahn, H.2    Balaban, T.S.3
  • 28
    • 0000223689 scopus 로고
    • Spectral absorption and fluorescence of dyes in the molecular state
    • Jelley E.E. Spectral absorption and fluorescence of dyes in the molecular state. Nature 1936, 138:1009-1010.
    • (1936) Nature , vol.138 , pp. 1009-1010
    • Jelley, E.E.1
  • 29
    • 0002522889 scopus 로고
    • Über die verŁnderlichkeit der absorptionsspektren in lsungen und die nebenvalenzen als ihre ursache
    • Scheibe G. Über die verŁnderlichkeit der absorptionsspektren in lsungen und die nebenvalenzen als ihre ursache. Angew. Chem. 1937, 50(11):212-219.
    • (1937) Angew. Chem. , vol.50 , Issue.11 , pp. 212-219
    • Scheibe, G.1
  • 30
    • 38849142022 scopus 로고    scopus 로고
    • Structure and binding energies of the porphine dimer
    • Mck-lichtenfeld C., Grimme S. Structure and binding energies of the porphine dimer. Mol. Phys. 2007, 105(19-22):2793-2798.
    • (2007) Mol. Phys. , vol.105 , Issue.19-22 , pp. 2793-2798
    • Mck-lichtenfeld, C.1    Grimme, S.2
  • 31
    • 58149258437 scopus 로고    scopus 로고
    • Benzene dimer: high-level wave function and density functional theory calculations
    • Pitonak M., Neogrady P., Rezac J., Jurecka P., Urban M., Hobza P. Benzene dimer: high-level wave function and density functional theory calculations. J. Chem. Theory Comput. 2008, 4(11):1829-1834.
    • (2008) J. Chem. Theory Comput. , vol.4 , Issue.11 , pp. 1829-1834
    • Pitonak, M.1    Neogrady, P.2    Rezac, J.3    Jurecka, P.4    Urban, M.5    Hobza, P.6
  • 32
    • 0037461488 scopus 로고    scopus 로고
    • Helium dimer dispersion forces and correlation potentials in density functional theory
    • Allen M.J., Tozer D.J. Helium dimer dispersion forces and correlation potentials in density functional theory. J. Chem. Phys. 2002, 117(24):11113-11120.
    • (2002) J. Chem. Phys. , vol.117 , Issue.24 , pp. 11113-11120
    • Allen, M.J.1    Tozer, D.J.2
  • 33
    • 0037042667 scopus 로고    scopus 로고
    • A critical note on density functional theory studies on rare-gas dimers
    • van Mourik T., Gdanitz R.J. A critical note on density functional theory studies on rare-gas dimers. J. Chem. Phys. 2002, 116(22):9620-9623.
    • (2002) J. Chem. Phys. , vol.116 , Issue.22 , pp. 9620-9623
    • van Mourik, T.1    Gdanitz, R.J.2
  • 34
    • 0037424215 scopus 로고    scopus 로고
    • Adjustment of Perdew-Wang exchange functional for describing van der waals and {DNA} base-stacking interactions
    • Kurita N., Inoue H., Sekino H. Adjustment of Perdew-Wang exchange functional for describing van der waals and {DNA} base-stacking interactions. Chem. Phys. Lett. 2003, 370(12):161-169.
    • (2003) Chem. Phys. Lett. , vol.370 , Issue.12 , pp. 161-169
    • Kurita, N.1    Inoue, H.2    Sekino, H.3
  • 35
    • 0037039459 scopus 로고    scopus 로고
    • Empirical correction to density functional theory for van der waals interactions
    • Wu Q., Yang W. Empirical correction to density functional theory for van der waals interactions. J. Chem. Phys. 2002, 116(2):515-524.
    • (2002) J. Chem. Phys. , vol.116 , Issue.2 , pp. 515-524
    • Wu, Q.1    Yang, W.2
  • 36
    • 1542396762 scopus 로고    scopus 로고
    • Dispersion corrections to density functionals for water aromatic interactions
    • Zimmerli U., Parrinello M., Koumoutsakos P. Dispersion corrections to density functionals for water aromatic interactions. J. Chem. Phys. 2004, 120(6):2693-2699.
    • (2004) J. Chem. Phys. , vol.120 , Issue.6 , pp. 2693-2699
    • Zimmerli, U.1    Parrinello, M.2    Koumoutsakos, P.3
  • 37
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 2006, 27(15):1787-1799.
    • (2006) J. Comput. Chem. , vol.27 , Issue.15 , pp. 1787-1799
    • Grimme, S.1
  • 38
    • 0001518180 scopus 로고    scopus 로고
    • Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
    • Tozer D.J., Amos R.D., Handy N.C., Roos B.O., Serrano-Andres L. Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?. Mol. Phys. 1999, 97(7):859-868.
    • (1999) Mol. Phys. , vol.97 , Issue.7 , pp. 859-868
    • Tozer, D.J.1    Amos, R.D.2    Handy, N.C.3    Roos, B.O.4    Serrano-Andres, L.5
  • 39
    • 0346058181 scopus 로고    scopus 로고
    • Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetonewater systems
    • Bernasconi L., Sprik M., Hutter J. Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetonewater systems. J. Chem. Phys. 2003, 119(23):12417-12431.
    • (2003) J. Chem. Phys. , vol.119 , Issue.23 , pp. 12417-12431
    • Bernasconi, L.1    Sprik, M.2    Hutter, J.3
  • 40
    • 1642335199 scopus 로고    scopus 로고
    • Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes
    • Dreuw A., Head-Gordon M. Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes. J. Am. Chem. Soc. 2004, 126(12):4007-4016.
    • (2004) J. Am. Chem. Soc. , vol.126 , Issue.12 , pp. 4007-4016
    • Dreuw, A.1    Head-Gordon, M.2
  • 41
    • 84867066864 scopus 로고    scopus 로고
    • Overcoming low orbital overlap and triplet instability problems in TDDFT
    • Peach M.J.G., Tozer D.J. Overcoming low orbital overlap and triplet instability problems in TDDFT. J Phys Chem A 2012, 116(39):9783-9789.
    • (2012) J Phys Chem A , vol.116 , Issue.39 , pp. 9783-9789
    • Peach, M.J.G.1    Tozer, D.J.2
  • 42
    • 40149109196 scopus 로고    scopus 로고
    • Systematic optimization of long-range corrected hybrid density functionals
    • Chai J.-D., Head-Gordon M. Systematic optimization of long-range corrected hybrid density functionals. J. Chem. Phys. 2008, 128(8):084106.
    • (2008) J. Chem. Phys. , vol.128 , Issue.8 , pp. 084106
    • Chai, J.-D.1    Head-Gordon, M.2
  • 43
    • 79952943559 scopus 로고    scopus 로고
    • Effect of the damping function in dispersion corrected density functional theory
    • Grimme S., Ehrlich S., Goerigk L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 2011, 32(7):1456-1465.
    • (2011) J. Comput. Chem. , vol.32 , Issue.7 , pp. 1456-1465
    • Grimme, S.1    Ehrlich, S.2    Goerigk, L.3
  • 44
    • 79952943559 scopus 로고    scopus 로고
    • Effect of the damping function in dispersion corrected density functional theory
    • Grimme S., Ehrlich S., Goerigk L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 2011, 32(7):1456-1465.
    • (2011) J. Comput. Chem. , vol.32 , Issue.7 , pp. 1456-1465
    • Grimme, S.1    Ehrlich, S.2    Goerigk, L.3
  • 45
    • 34848865038 scopus 로고    scopus 로고
    • High accuracy benchmark calculations on the benzene dimer potential energy surface
    • Janowski T., Pulay P. High accuracy benchmark calculations on the benzene dimer potential energy surface. Chem. Phys. Lett. 2007, 447(13):27-32.
    • (2007) Chem. Phys. Lett. , vol.447 , Issue.13 , pp. 27-32
    • Janowski, T.1    Pulay, P.2
  • 46
    • 58149252302 scopus 로고    scopus 로고
    • Benzene dimer: dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations
    • Rezac J., Hobza P. Benzene dimer: dynamic structure and thermodynamics derived from on-the-fly ab initio DFT-D molecular dynamic simulations. J Chem Theory Comput 2008, 4(11):1835-1840.
    • (2008) J Chem Theory Comput , vol.4 , Issue.11 , pp. 1835-1840
    • Rezac, J.1    Hobza, P.2
  • 47
    • 2942643939 scopus 로고    scopus 로고
    • Substituent effects in pi-pi interactions: sandwich and T-shaped configurations
    • Sinnokrot M.O., Sherrill C.D. Substituent effects in pi-pi interactions: sandwich and T-shaped configurations. J. Am. Chem. Soc. 2004, 126(24):7690-7697.
    • (2004) J. Am. Chem. Soc. , vol.126 , Issue.24 , pp. 7690-7697
    • Sinnokrot, M.O.1    Sherrill, C.D.2
  • 48
    • 0039209924 scopus 로고
    • Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
    • Schafer A., Huber C., Ahlrichs R. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr. J. Chem. Phys. 1994, 100(8):5829-5835.
    • (1994) J. Chem. Phys. , vol.100 , Issue.8 , pp. 5829-5835
    • Schafer, A.1    Huber, C.2    Ahlrichs, R.3
  • 49
    • 0042380153 scopus 로고    scopus 로고
    • The role of the basis set: assessing density functional theory
    • Boese A.D., Martin J.M.L., Handy N.C. The role of the basis set: assessing density functional theory. J. Chem. Phys. 2003, 119(6):3005-3014.
    • (2003) J. Chem. Phys. , vol.119 , Issue.6 , pp. 3005-3014
    • Boese, A.D.1    Martin, J.M.L.2    Handy, N.C.3
  • 50
    • 84867050675 scopus 로고    scopus 로고
    • Two-photon absorption-molecular structure investigation using a porphycene chromophore with potential in photodynamic therapy
    • Bergendahl L.T., Paterson M.J. Two-photon absorption-molecular structure investigation using a porphycene chromophore with potential in photodynamic therapy. J. Phys. Chem. B 2012, 116(39):11818-11828.
    • (2012) J. Phys. Chem. B , vol.116 , Issue.39 , pp. 11818-11828
    • Bergendahl, L.T.1    Paterson, M.J.2
  • 51
    • 3142771297 scopus 로고    scopus 로고
    • A new hybrid exchangecorrelation functional using the Coulomb-attenuating method (CAM-B3LYP)
    • Yanai T., Tew D.P., Handy N.C. A new hybrid exchangecorrelation functional using the Coulomb-attenuating method (CAM-B3LYP). Chem. Phys. Lett. 2004, 393(13):51-57.
    • (2004) Chem. Phys. Lett. , vol.393 , Issue.13 , pp. 51-57
    • Yanai, T.1    Tew, D.P.2    Handy, N.C.3
  • 52
    • 0001475454 scopus 로고    scopus 로고
    • Toward reliable density functional methods without adjustable parameters: the PBE0 model
    • Adamo C., Barone V. Toward reliable density functional methods without adjustable parameters: the PBE0 model. J Chem Phys 1999, 110(13):6158-6170.
    • (1999) J Chem Phys , vol.110 , Issue.13 , pp. 6158-6170
    • Adamo, C.1    Barone, V.2
  • 54
    • 0042263558 scopus 로고    scopus 로고
    • Theoretical study of the N-H tautomerism in free base porphyrin
    • Boronat M., Ort E., Viruela P., Toms F. Theoretical study of the N-H tautomerism in free base porphyrin. J. Mol. Struct. 1997, 390(13):149-156.
    • (1997) J. Mol. Struct. , vol.390 , Issue.13 , pp. 149-156
    • Boronat, M.1    Ort, E.2    Viruela, P.3    Toms, F.4
  • 55
    • 67649852641 scopus 로고    scopus 로고
    • On the origin of radiationless transitions in porphycenes
    • Sobolewski A.L., Gil M., Dobkowski J., Waluk J. On the origin of radiationless transitions in porphycenes. J. Phys. Chem. A 2009, 113(27):7714-7716.
    • (2009) J. Phys. Chem. A , vol.113 , Issue.27 , pp. 7714-7716
    • Sobolewski, A.L.1    Gil, M.2    Dobkowski, J.3    Waluk, J.4
  • 56
    • 0001227655 scopus 로고
    • The nature of.pi.-pi. interactions
    • Hunter C.A., Sanders J.K.M. The nature of.pi.-pi. interactions. J. Am. Chem. Soc. 1990, 112(14):5525-5534.
    • (1990) J. Am. Chem. Soc. , vol.112 , Issue.14 , pp. 5525-5534
    • Hunter, C.A.1    Sanders, J.K.M.2
  • 57
    • 33845278319 scopus 로고
    • Synthesis of naphthalene-bridged porphyrin dimers and their orientation-dependent exciton coupling
    • Osuka A., Maruyama K. Synthesis of naphthalene-bridged porphyrin dimers and their orientation-dependent exciton coupling. J. Am. Chem. Soc. 1988, 110(13):4454-4456.
    • (1988) J. Am. Chem. Soc. , vol.110 , Issue.13 , pp. 4454-4456
    • Osuka, A.1    Maruyama, K.2
  • 58
    • 34249695991 scopus 로고    scopus 로고
    • Cyclic porphyrin arrays as artificial photosynthetic antenna: synthesis and excitation energy transfer
    • Nakamura Y., Aratani N., Osuka A. Cyclic porphyrin arrays as artificial photosynthetic antenna: synthesis and excitation energy transfer. Chem. Soc. Rev. 2007, 36:831-845.
    • (2007) Chem. Soc. Rev. , vol.36 , pp. 831-845
    • Nakamura, Y.1    Aratani, N.2    Osuka, A.3
  • 60
    • 33748849549 scopus 로고
    • Exciton coupling in porphyrin dimers
    • Hunter C.A., Sanders J.K., Stone A.J. Exciton coupling in porphyrin dimers. Chem. Phys. 1989, 133(3):395-404.
    • (1989) Chem. Phys. , vol.133 , Issue.3 , pp. 395-404
    • Hunter, C.A.1    Sanders, J.K.2    Stone, A.J.3
  • 61
    • 0031998187 scopus 로고    scopus 로고
    • J- and H-aggregates of poprhyrin-surfactant complexes: time-resolved fluoresence and other spectroscopic stidies
    • Maiti N.C., Mazumdar S., Periasamy N. J- and H-aggregates of poprhyrin-surfactant complexes: time-resolved fluoresence and other spectroscopic stidies. J. Phys. Chem. B 1998, 102(9):1528-1538.
    • (1998) J. Phys. Chem. B , vol.102 , Issue.9 , pp. 1528-1538
    • Maiti, N.C.1    Mazumdar, S.2    Periasamy, N.3
  • 63
    • 0007772583 scopus 로고
    • Fluorescence dynamics of noncovalently linked porphyrin dimers, and aggregates
    • Maiti N.C., Ravikanth M., Mazumdar S., Periasamy N. Fluorescence dynamics of noncovalently linked porphyrin dimers, and aggregates. J. Phys. Chem. 1995, 99(47):17192-17197.
    • (1995) J. Phys. Chem. , vol.99 , Issue.47 , pp. 17192-17197
    • Maiti, N.C.1    Ravikanth, M.2    Mazumdar, S.3    Periasamy, N.4
  • 64
    • 0034625895 scopus 로고    scopus 로고
    • Factors influencing self-aggregation tendencies of cationic porphyrins in aqueous solution
    • Kano K., Fukuda K., Wakami H., Nishiyabu R., Pasternack R.F. Factors influencing self-aggregation tendencies of cationic porphyrins in aqueous solution. J. Am. Chem. Soc. 2000, 122(31):7494-7502.
    • (2000) J. Am. Chem. Soc. , vol.122 , Issue.31 , pp. 7494-7502
    • Kano, K.1    Fukuda, K.2    Wakami, H.3    Nishiyabu, R.4    Pasternack, R.F.5
  • 65
    • 84857713714 scopus 로고    scopus 로고
    • Hierarchal light-harvesting aggregates and their potential for solar energy applications
    • McHale J.L. Hierarchal light-harvesting aggregates and their potential for solar energy applications. J. Phys. Chem. Lett. 2012, 3(5):587-597.
    • (2012) J. Phys. Chem. Lett. , vol.3 , Issue.5 , pp. 587-597
    • McHale, J.L.1
  • 68
    • 0037444696 scopus 로고    scopus 로고
    • Natural transition orbitals
    • Martin R.L. Natural transition orbitals. J. Chem. Phys. 2003, 118:4775-4777.
    • (2003) J. Chem. Phys. , vol.118 , pp. 4775-4777
    • Martin, R.L.1
  • 69
    • 0039847693 scopus 로고
    • Aspects of structure and energy transport in artificial molecular assemblies
    • Bohn P.W. Aspects of structure and energy transport in artificial molecular assemblies. Annu. Rev. Phys. Chem. 1993, 44(1):37-60.
    • (1993) Annu. Rev. Phys. Chem. , vol.44 , Issue.1 , pp. 37-60
    • Bohn, P.W.1
  • 70
    • 0001541214 scopus 로고
    • Charge transfer dynamics of porphyrinphthalocyanine heterodimers in hybrid solgel films
    • Fournier T., Tran-Thi T.-H., Herlet N., Sanchez C. Charge transfer dynamics of porphyrinphthalocyanine heterodimers in hybrid solgel films. Chem. Phys. Lett. 1993, 208(12):101-105.
    • (1993) Chem. Phys. Lett. , vol.208 , Issue.12 , pp. 101-105
    • Fournier, T.1    Tran-Thi, T.-H.2    Herlet, N.3    Sanchez, C.4
  • 71
    • 84858279124 scopus 로고    scopus 로고
    • State of art in porphyrin langmuirblodgett films as chemical sensors
    • 171172
    • Giancane G., Valli L. State of art in porphyrin langmuirblodgett films as chemical sensors. Adv. Colloid Interface Sci. 2012, 171172(0):17-35.
    • (2012) Adv. Colloid Interface Sci. , Issue.0 , pp. 17-35
    • Giancane, G.1    Valli, L.2
  • 73
    • 0347021893 scopus 로고
    • Study of the effects of substitution on the absorption spectra of porphin
    • Gouterman M. Study of the effects of substitution on the absorption spectra of porphin. J. Chem. Phys. 1959, 30(5):1139-1161.
    • (1959) J. Chem. Phys. , vol.30 , Issue.5 , pp. 1139-1161
    • Gouterman, M.1
  • 74
    • 84862904245 scopus 로고    scopus 로고
    • Synthesis and photosensitizing properties of porphycene with imidazolium tag
    • 05n06
    • Shimakoshi H., Sasaki K., Iseki Y., Hisaeda Y. Synthesis and photosensitizing properties of porphycene with imidazolium tag. JPP 2012, 16(05n06):530-536.
    • (2012) JPP , vol.16 , pp. 530-536
    • Shimakoshi, H.1    Sasaki, K.2    Iseki, Y.3    Hisaeda, Y.4
  • 75
    • 17444372390 scopus 로고    scopus 로고
    • Excited states of porphyrin isomers and porphycene derivatives? a SAC-CI study
    • Hasegawa J.y., Takata K., Miyahara T., Neya S., Frisch M.J., Nakatsuji H. Excited states of porphyrin isomers and porphycene derivatives? a SAC-CI study. J. Phys. Chem. A 2005, 109(14):3187-3200.
    • (2005) J. Phys. Chem. A , vol.109 , Issue.14 , pp. 3187-3200
    • Hasegawa, J.1    Takata, K.2    Miyahara, T.3    Neya, S.4    Frisch, M.J.5    Nakatsuji, H.6
  • 76
    • 0002396193 scopus 로고
    • Theoretical determination of the electronic spectrum of free base porphin
    • Merchn M., Ort E., Roos B.O. Theoretical determination of the electronic spectrum of free base porphin. Chem. Phys. Lett. 1994, 226(12):27-36.
    • (1994) Chem. Phys. Lett. , vol.226 , Issue.12 , pp. 27-36
    • Merchn, M.1    Ort, E.2    Roos, B.O.3
  • 77
    • 0032500484 scopus 로고    scopus 로고
    • Interpretation of the electronic absorption spectrum of free base porphin by using multiconfigurational second-order perturbation theory
    • Serrano-Andrs L., Merchn M., Rubio M., Roos B.O. Interpretation of the electronic absorption spectrum of free base porphin by using multiconfigurational second-order perturbation theory. Chem. Phys. Lett. 1998, 295(3):195-203.
    • (1998) Chem. Phys. Lett. , vol.295 , Issue.3 , pp. 195-203
    • Serrano-Andrs, L.1    Merchn, M.2    Rubio, M.3    Roos, B.O.4
  • 78
    • 0001217483 scopus 로고    scopus 로고
    • Coupled-cluster calculations of the electronic excitation spectrum of free base porphin in a polarized basis
    • Gwaltney S.R., Bartlett R.J. Coupled-cluster calculations of the electronic excitation spectrum of free base porphin in a polarized basis. J. Chem. Phys. 1998, 108(16):6790-6798.
    • (1998) J. Chem. Phys. , vol.108 , Issue.16 , pp. 6790-6798
    • Gwaltney, S.R.1    Bartlett, R.J.2
  • 79
    • 0000845448 scopus 로고    scopus 로고
    • Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin
    • van Gisbergen S.J.A., Rosa A., Ricciardi G., Baerends E.J. Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin. J. Chem. Phys. 1999, 111(6):2499-2506.
    • (1999) J. Chem. Phys. , vol.111 , Issue.6 , pp. 2499-2506
    • van Gisbergen, S.J.A.1    Rosa, A.2    Ricciardi, G.3    Baerends, E.J.4
  • 80
    • 0001384672 scopus 로고    scopus 로고
    • Density functional theory based configuration interaction calculations on the electronic spectra of free-base porphyrin, chlorin, bacteriochlorin, and cis- and trans-isobacteriochlorin
    • Parusel A.B.J., Ghosh A. Density functional theory based configuration interaction calculations on the electronic spectra of free-base porphyrin, chlorin, bacteriochlorin, and cis- and trans-isobacteriochlorin. J. Phys. Chem. A 2000, 104(11):2504-2507.
    • (2000) J. Phys. Chem. A , vol.104 , Issue.11 , pp. 2504-2507
    • Parusel, A.B.J.1    Ghosh, A.2
  • 81
    • 0042813364 scopus 로고
    • Spectra of porphyrins
    • Gouterman M. Spectra of porphyrins. J. Mol. Spectrosc. 1961, 6(0):138-163.
    • (1961) J. Mol. Spectrosc. , vol.6 , Issue.0 , pp. 138-163
    • Gouterman, M.1
  • 82
    • 0002972926 scopus 로고
    • Porphyrins XVII. Vapor absorption spectra and redox reactions: tetraphenylporphins and porphin
    • Edwards L., Dolphin D., Gouterman M., Adler A. Porphyrins XVII. Vapor absorption spectra and redox reactions: tetraphenylporphins and porphin. J. Mol. Spectrosc. 1971, 38(1):16-32.
    • (1971) J. Mol. Spectrosc. , vol.38 , Issue.1 , pp. 16-32
    • Edwards, L.1    Dolphin, D.2    Gouterman, M.3    Adler, A.4
  • 83
    • 33748375173 scopus 로고    scopus 로고
    • Density functional theory for charge transfer. the nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI calculations
    • pMID: 16884287
    • Cai Z.-L., Crossley M.J., Reimers J.R., Kobayashi R., Amos R.D. Density functional theory for charge transfer. the nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI calculations. J. Phys. Chem. B 2006, 110(31):15624-15632. pMID: 16884287.
    • (2006) J. Phys. Chem. B , vol.110 , Issue.31 , pp. 15624-15632
    • Cai, Z.-L.1    Crossley, M.J.2    Reimers, J.R.3    Kobayashi, R.4    Amos, R.D.5
  • 84
    • 0021755973 scopus 로고
    • X-ray structure analysis of a membrane protein complex: electron density map at 3 resolution and a model of the chromophores of the photosynthetic reaction center from rhodopseudomonas viridis
    • Deisenhofer J., Epp O., Miki K., Huber R., Michel H. X-ray structure analysis of a membrane protein complex: electron density map at 3 resolution and a model of the chromophores of the photosynthetic reaction center from rhodopseudomonas viridis. J. Mol. Biol. 1984, 180(2):385-398.
    • (1984) J. Mol. Biol. , vol.180 , Issue.2 , pp. 385-398
    • Deisenhofer, J.1    Epp, O.2    Miki, K.3    Huber, R.4    Michel, H.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.