-
3
-
-
77951840711
-
Symmetric six-fold arrays of photo- and electrochromic dithienylethene switches
-
J. Areephong, H. Logtenberg, W.R. Browne, and B.L. Feringa Symmetric six-fold arrays of photo- and electrochromic dithienylethene switches Org. Lett. 12 2010 2132 2135
-
(2010)
Org. Lett.
, vol.12
, pp. 2132-2135
-
-
Areephong, J.1
Logtenberg, H.2
Browne, W.R.3
Feringa, B.L.4
-
4
-
-
77149121827
-
Ab initio investigation of the electronic properties of coupled dithienylethenes
-
D. Jacquemin, E.A. Perpte, F. Maurel, and A. Perrier Ab initio investigation of the electronic properties of coupled dithienylethenes J. Phys. Chem. Lett. 1 2010 434 438
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 434-438
-
-
Jacquemin, D.1
Perpte, E.A.2
Maurel, F.3
Perrier, A.4
-
5
-
-
77952705240
-
Doubly closing or not? Theoretical analysis for coupled photochomes
-
D. Jacquemin, E.A. Perpte, F. Maurel, and A. Perrier Doubly closing or not? Theoretical analysis for coupled photochomes J. Phys. Chem. C 114 2010 9489 9497
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 9489-9497
-
-
Jacquemin, D.1
Perpte, E.A.2
Maurel, F.3
Perrier, A.4
-
6
-
-
0034316119
-
Linked photochromism in covalently linked double 1,2-dithienylethenes
-
A. Peters, and N.R. Branda Linked photochromism in covalently linked double 1,2-dithienylethenes Adv. Mater. Opt. Electron. 10 2000 245 249
-
(2000)
Adv. Mater. Opt. Electron.
, vol.10
, pp. 245-249
-
-
Peters, A.1
Branda, N.R.2
-
7
-
-
0037028942
-
Efficient photocyclization of dithienylethene dimer, trimer, and tetramer: Quantum yield and reaction dynamics
-
T. Kaieda, S. Kobatake, H. Miyasaka, M. Murakami, N. Iwai, Y. Nagata, A. Itaya, and M. Irie Efficient photocyclization of dithienylethene dimer, trimer, and tetramer: quantum yield and reaction dynamics J. Am. Chem. Soc. 124 2002 2015 2024
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 2015-2024
-
-
Kaieda, T.1
Kobatake, S.2
Miyasaka, H.3
Murakami, M.4
Iwai, N.5
Nagata, Y.6
Itaya, A.7
Irie, M.8
-
8
-
-
28444473054
-
Synthesis and photochromic reactivity of macromolecules incorporating four dithienyleethene units
-
I. Jung, H. Choi, E. Kim, C.H. Lee, S.O. Kang, and J. Ko Synthesis and photochromic reactivity of macromolecules incorporating four dithienyleethene units Tetrahedron 61 2005 12256 12263
-
(2005)
Tetrahedron
, vol.61
, pp. 12256-12263
-
-
Jung, I.1
Choi, H.2
Kim, E.3
Lee, C.H.4
Kang, S.O.5
Ko, J.6
-
9
-
-
33746944527
-
Synthesis and photochromic reactivity of diarylethene trimers bridged by ethenyl and ethynyl unit
-
H. Choi, I. Jung, K.H. Song, K. Song, D.S. Shin, S.O. Kang, and J. Ko Synthesis and photochromic reactivity of diarylethene trimers bridged by ethenyl and ethynyl unit Tetrahedron 62 2006 9059 9065
-
(2006)
Tetrahedron
, vol.62
, pp. 9059-9065
-
-
Choi, H.1
Jung, I.2
Song, K.H.3
Song, K.4
Shin, D.S.5
Kang, S.O.6
Ko, J.7
-
10
-
-
0141643410
-
Synthesis and photochromic reactivity of a diarylethene dimer linked by a phenyl group
-
S. Kobatake, and M. Irie Synthesis and photochromic reactivity of a diarylethene dimer linked by a phenyl group Tetrahedron 59 2003 8359 8364
-
(2003)
Tetrahedron
, vol.59
, pp. 8359-8364
-
-
Kobatake, S.1
Irie, M.2
-
11
-
-
34047220890
-
Three-state photochromic switching in a silyl bridged diarylethene dimer
-
J. Areephong, W.R. Browne, and B.L. Feringa Three-state photochromic switching in a silyl bridged diarylethene dimer Org. Biomol. Chem. 5 2007 1170 1174
-
(2007)
Org. Biomol. Chem.
, vol.5
, pp. 1170-1174
-
-
Areephong, J.1
Browne, W.R.2
Feringa, B.L.3
-
12
-
-
0342752569
-
Towards multifold cycloswitching of biphotochromes: Investigation on a bond-fused dihydroazulene/vinylheptafulvene and dithienylethene/ dihydrothienobenzothiophene
-
T. Mrozek, H. Görner, and J. Daub Towards multifold cycloswitching of biphotochromes: investigation on a bond-fused dihydroazulene/ vinylheptafulvene and dithienylethene/dihydrothienobenzothiophene Chem. Commun. 1999 1487 1488
-
(1999)
Chem. Commun.
, pp. 1487-1488
-
-
Mrozek, T.1
Görner, H.2
Daub, J.3
-
13
-
-
0035793824
-
Multimode-photochromism based on strongly coupled dihydroazulene and diarylethene
-
T. Mrozek, H. Görner, and J. Daub Multimode-photochromism based on strongly coupled dihydroazulene and diarylethene Chem. Eur. J. 7 2001 1028 1040
-
(2001)
Chem. Eur. J.
, vol.7
, pp. 1028-1040
-
-
Mrozek, T.1
Görner, H.2
Daub, J.3
-
14
-
-
0001242975
-
Photokinetic behaviour of biphotochromic supramolecular systems: Part 2. A bis-benzo-[2H]-chromene and a spirooxazine-chromene with a (Z-)ethenic bridge between each moiety
-
PII S1010603001003719
-
F. Ortica, D. Levi, P. Brun, R. Guglielmetti, G. Mazzucato, and G. Favaro Photokinetic behaviour of biphotochromic supramolecular systems part 2. a bis-benzo-chromene and a spirooxazinechromene with a (z-)ethenic bridge between each moiety J. Photochem. Photobiol. A: Chem. 139 2001 133 141 (Pubitemid 33618410)
-
(2001)
Journal of Photochemistry and Photobiology A: Chemistry
, vol.139
, Issue.2-3
, pp. 133-141
-
-
Ortica, F.1
Levi, D.2
Brun, P.3
Guglielmetti, R.4
Mazzucato, U.5
Favaro, G.6
-
15
-
-
0037189181
-
Photokinetic behaviour of bi-photochromic supramolecular systems part 3. compounds with chromene and spirooxazine units linked through ethane, ester and acetylene bridges
-
G. Favaro, D. Levi, F. Ortica, A. Samat, R. Guglielmetti, and U. Mazzucato Photokinetic behaviour of bi-photochromic supramolecular systems part 3. compounds with chromene and spirooxazine units linked through ethane, ester and acetylene bridges J. Photochem. Photobiol. A: Chem. 149 2002 91 100
-
(2002)
J. Photochem. Photobiol. A: Chem.
, vol.149
, pp. 91-100
-
-
Favaro, G.1
Levi, D.2
Ortica, F.3
Samat, A.4
Guglielmetti, R.5
Mazzucato, U.6
-
16
-
-
0035921034
-
Synthesis and unexpected photochemical behaviour of biphotochromic systems involving spirooxazines and naphthopyrans linked by an ethylenic bridge
-
A. Samat, V. Lokshin, K. Chamontin, D. Levi, G. Pepe, and R. Guglielmetti Synthesis and unexpected photochemical behaviour of biphotochromic systems involving spirooxazines and naphthopyrans linked by an ethylenic bridge Tetrahedron 57 2001 7349 7359
-
(2001)
Tetrahedron
, vol.57
, pp. 7349-7359
-
-
Samat, A.1
Lokshin, V.2
Chamontin, K.3
Levi, D.4
Pepe, G.5
Guglielmetti, R.6
-
17
-
-
0038813768
-
A multi-addressable photochromic 1,2-dithienylcyclopentene- phenoxynaphthacenequinone hybrid
-
A.J. Myles, T.J. Wigglesworth, and N.R. Branda A multi-addressable photochromic 1,2-dithienylcyclopentene-phenoxynaphthacenequinone hybrid Adv. Mater. 15 2003 745 748
-
(2003)
Adv. Mater.
, vol.15
, pp. 745-748
-
-
Myles, A.J.1
Wigglesworth, T.J.2
Branda, N.R.3
-
18
-
-
23944493657
-
Multiple addressing in a hybrid biphotochromic system
-
M. Frigoli, and G.H. Mehl Multiple addressing in a hybrid biphotochromic system Angew. Chem. Int. Ed. Engl. 44 2005 5048 5052
-
(2005)
Angew. Chem. Int. Ed. Engl.
, vol.44
, pp. 5048-5052
-
-
Frigoli, M.1
Mehl, G.H.2
-
19
-
-
33750305617
-
Controlled conversion of isomers in a hybrid biphotochromic system
-
S. Delbaere, G. Vermeersch, M. Frigoli, and G.H. Mehl Controlled conversion of isomers in a hybrid biphotochromic system Org. Lett. 8 2006 4931 4934
-
(2006)
Org. Lett.
, vol.8
, pp. 4931-4934
-
-
Delbaere, S.1
Vermeersch, G.2
Frigoli, M.3
Mehl, G.H.4
-
20
-
-
36349023279
-
Mechanistic understanding of the photochromism of a hybrid dithienylethene-naphthopyran system by NMR spectroscopy
-
S. Delbaere, J.C. Micheau, M. Frigoli, G.H. Mehl, and G. Vermeersch Mechanistic understanding of the photochromism of a hybrid dithienylethene- naphthopyran system by NMR spectroscopy J. Phys. Org. Chem. 20 2007 929 935
-
(2007)
J. Phys. Org. Chem.
, vol.20
, pp. 929-935
-
-
Delbaere, S.1
Micheau, J.C.2
Frigoli, M.3
Mehl, G.H.4
Vermeersch, G.5
-
21
-
-
77956571153
-
Bridging the visible: The modulation of the absorption by more than 450 nm
-
S. Delbaere, G. Vermeersch, M. Frigoli, and G.H. Mehl Bridging the visible: the modulation of the absorption by more than 450 nm Org. Lett. 12 2010 4090 4093
-
(2010)
Org. Lett.
, vol.12
, pp. 4090-4093
-
-
Delbaere, S.1
Vermeersch, G.2
Frigoli, M.3
Mehl, G.H.4
-
22
-
-
77957908459
-
Hybrid dithienylethene-naphthopyran multi-addressable photochromes: An ab initio analysis
-
D. Jacquemin, E.A. Perpte, F. Maurel, and A. Perrier Hybrid dithienylethene-naphthopyran multi-addressable photochromes: an ab initio analysis Phys. Chem. Chem. Phys. 12 2010 13144 13152
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 13144-13152
-
-
Jacquemin, D.1
Perpte, E.A.2
Maurel, F.3
Perrier, A.4
-
23
-
-
76249129652
-
Photochromic performance of a dithienylethene-indolinooxazolidine hybrid
-
G. Sevez, J. Gan, S. Delbaere, G. Vermeersch, L. Sanguinet, E. Levillain, and J.L. Pozzo Photochromic performance of a dithienylethene- indolinooxazolidine hybrid Photochem. Photobiol. Sci. 9 2010 131 135
-
(2010)
Photochem. Photobiol. Sci.
, vol.9
, pp. 131-135
-
-
Sevez, G.1
Gan, J.2
Delbaere, S.3
Vermeersch, G.4
Sanguinet, L.5
Levillain, E.6
Pozzo, J.L.7
-
24
-
-
0012597289
-
Density-functional theory for time-dependent systems
-
E. Runge, and E.K.U. Gross Density-functional theory for time-dependent systems Phys. Rev. Lett. 52 1984 997 1000
-
(1984)
Phys. Rev. Lett.
, vol.52
, pp. 997-1000
-
-
Runge, E.1
Gross, E.K.U.2
-
25
-
-
0001157659
-
Time-Dependent Density-Functional Response Theory for Molecules
-
World Scientific, Singapore
-
M.E. Casida, Time-Dependent Density-Functional Response Theory for Molecules, volume 1 of Recent Advances in Density Functional Methods, World Scientific, Singapore, 1995, pp. 155-192.
-
(1995)
Recent Advances in Density Functional Methods
, vol.1
, pp. 155-192
-
-
Casida, M.E.1
-
27
-
-
0001475454
-
Toward reliable density functional methods without adjustable parameters: The PBE0 model
-
C. Adamo, and V. Barone Toward reliable density functional methods without adjustable parameters: the PBE0 model J. Chem. Phys. 110 1999 6158 6170
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158-6170
-
-
Adamo, C.1
Barone, V.2
-
28
-
-
0000284436
-
Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional
-
M. Ernzerhof, and G.E. Scuseria Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional J. Chem. Phys. 110 1999 5029 5036
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 5029-5036
-
-
Ernzerhof, M.1
Scuseria, G.E.2
-
29
-
-
33748419193
-
Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches
-
D. Jacquemin, and E.A. Perpte Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches Chem. Phys. Lett. 429 2006 147 152
-
(2006)
Chem. Phys. Lett.
, vol.429
, pp. 147-152
-
-
Jacquemin, D.1
Perpte, E.A.2
-
30
-
-
3142771297
-
A new hybrid exchange-correlation functional using the coulomb-attenuating method (CAM-B3LYP)
-
T. Yanai, D.P. Tew, and N.C. Handy A new hybrid exchange-correlation functional using the coulomb-attenuating method (CAM-B3LYP) Chem. Phys. Lett. 393 2004 51 56
-
(2004)
Chem. Phys. Lett.
, vol.393
, pp. 51-56
-
-
Yanai, T.1
Tew, D.P.2
Handy, N.C.3
-
31
-
-
55849117399
-
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
-
J.D. Chai, and M. Head-Gordon Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections Phys. Chem. Chem. Phys. 10 2008 6615 6620
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 6615-6620
-
-
Chai, J.D.1
Head-Gordon, M.2
-
32
-
-
38849133661
-
Excitation energies in density functional theory: An evaluation and a diagnostic test
-
M.J.G. Peach, P. Benfield, T. Helgaker, and D.J. Tozer Excitation energies in density functional theory: an evaluation and a diagnostic test J. Chem. Phys. 128 2008 044118
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 044118
-
-
Peach, M.J.G.1
Benfield, P.2
Helgaker, T.3
Tozer, D.J.4
-
34
-
-
77952733827
-
Assessment of TD-DFT methods and of various spin scaled cis(d) and cc2 versions for the treatment of low-lying valence excitations of large organic dyes
-
L. Goerigk, and S. Grimme Assessment of TD-DFT methods and of various spin scaled cis(d) and cc2 versions for the treatment of low-lying valence excitations of large organic dyes J. Chem. Phys. 132 2010 184103
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 184103
-
-
Goerigk, L.1
Grimme, S.2
-
35
-
-
79251636456
-
Assessment of the ωb97 family for excited-state calculations
-
inpress doi:10.1007/s00214-010-0783-x
-
D. Jacquemin, E.A. Perpte, I. Ciofini, C. Adamo, Assessment of the ωb97 family for excited-state calculations, Theor. Chem. Acc. in press, doi:10.1007/s00214-010-0783-x.
-
Theor. Chem. Acc.
-
-
Jacquemin, D.1
Perpète, E.A.2
Ciofini, I.3
Adamo, C.4
-
36
-
-
75749083809
-
-
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, and D.J. Fox Gaussian 09 Revision A.02 2009 Gaussian Inc. Wallingford, CT
-
(2009)
Gaussian 09 Revision A.02
-
-
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
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery Jr., J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, O.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
37
-
-
84961980477
-
Quantum mechanical continuum solvation models
-
J. Tomasi, B. Mennucci, and R. Cammi Quantum mechanical continuum solvation models Chem. Rev. 105 2005 2999 3094
-
(2005)
Chem. Rev.
, vol.105
, pp. 2999-3094
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
38
-
-
33748591330
-
Theoretical study on geometric electronic structures and absorption wavelengths properties of closed-ring isomers of diarylmaleic anhydrides
-
D.Z. Chen, Z. Wang, X. Zhao, and Z. Hao Theoretical study on geometric electronic structures and absorption wavelengths properties of closed-ring isomers of diarylmaleic anhydrides J. Mol. Struct. (Theochem.) 774 2006 77 81
-
(2006)
J. Mol. Struct. (Theochem.)
, vol.774
, pp. 77-81
-
-
Chen, D.Z.1
Wang, Z.2
Zhao, X.3
Hao, Z.4
-
39
-
-
34249101293
-
Theoretical investigation of the substituent effect on the electronic and optical properties of photochromic dithienylethene derivatives
-
A. Perrier, F. Maurel, and J. Aubard Theoretical investigation of the substituent effect on the electronic and optical properties of photochromic dithienylethene derivatives J. Photochem. Photobiol. A: Chem. 189 2007 167 176
-
(2007)
J. Photochem. Photobiol. A: Chem.
, vol.189
, pp. 167-176
-
-
Perrier, A.1
Maurel, F.2
Aubard, J.3
-
40
-
-
35348963540
-
Theoretical study of the electronic and optical properties of photochromic dithienylethene derivatives connected to small gold clusters
-
A. Perrier, F. Maurel, and J. Aubard Theoretical study of the electronic and optical properties of photochromic dithienylethene derivatives connected to small gold clusters J. Phys. Chem. A 111 2007 9688 9698
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 9688-9698
-
-
Perrier, A.1
Maurel, F.2
Aubard, J.3
-
41
-
-
33947362471
-
Photoswitching of conductivity through a diarylperfluorocyclopentene nanowire
-
A. Staykov, D. Nozaki, and K. Yoshizawa Photoswitching of conductivity through a diarylperfluorocyclopentene nanowire J. Phys. Chem. C 111 2007 3517 3521
-
(2007)
J. Phys. Chem. C
, vol.111
, pp. 3517-3521
-
-
Staykov, A.1
Nozaki, D.2
Yoshizawa, K.3
-
42
-
-
50549094756
-
Modulation of the refractive index by photoisomerization of diarylethenes: Theoretical modeling
-
G. Callierotti, A. Bianco, C. Castiglioni, C. Bertarelli, and G. Zerbi Modulation of the refractive index by photoisomerization of diarylethenes: theoretical modeling J. Phys. Chem. A 112 2008 7473 7480
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 7473-7480
-
-
Callierotti, G.1
Bianco, A.2
Castiglioni, C.3
Bertarelli, C.4
Zerbi, G.5
-
44
-
-
67650803239
-
Theoretical study of photochromic compounds. 1. Bond length alternation and absorption spectra for the open and closed forms of 29 diarylethene derivatives
-
P.D. Patel, and A.E. Masunov Theoretical study of photochromic compounds. 1. Bond length alternation and absorption spectra for the open and closed forms of 29 diarylethene derivatives J. Phys. Chem. A 113 2009 8409 8414
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 8409-8414
-
-
Patel, P.D.1
Masunov, A.E.2
-
45
-
-
67449115722
-
A reverse interrupter: The novel molecular design of a fluorescent photochromic DTE-based bipyridine
-
V. Aubert, E. Ishow, F. Ibersiene, A. Boucekkine, J.A.G. Williams, L. Toupet, R. Metivier, K. Nakatani, V. Guerchais, and H. Le Bozec A reverse interrupter: the novel molecular design of a fluorescent photochromic DTE-based bipyridine New J. Chem. 33 2009 1320 1323
-
(2009)
New J. Chem.
, vol.33
, pp. 1320-1323
-
-
Aubert, V.1
Ishow, E.2
Ibersiene, F.3
Boucekkine, A.4
Williams, J.A.G.5
Toupet, L.6
Metivier, R.7
Nakatani, K.8
Guerchais, V.9
Le Bozec, H.10
-
46
-
-
71049182396
-
Theoretical study of photochromic compounds. 2. Thermal mechanism for byproduct formation and fatigue resistance of diarylethenes used as data storage materials
-
P.D. Patel, I.A. Mikhailov, K.D. Belfield, and A.E. Masunov Theoretical study of photochromic compounds. 2. Thermal mechanism for byproduct formation and fatigue resistance of diarylethenes used as data storage materials Int. J. Quantum Chem. 109 2009 3711 3722
-
(2009)
Int. J. Quantum Chem.
, vol.109
, pp. 3711-3722
-
-
Patel, P.D.1
Mikhailov, I.A.2
Belfield, K.D.3
Masunov, A.E.4
-
47
-
-
65249095537
-
Photochemical reversibility of ring-closing and ring-opening reactions in diarylperfluorocyclopentenes
-
A. Staykov, and K. Yoshizawa Photochemical reversibility of ring-closing and ring-opening reactions in diarylperfluorocyclopentenes J. Phys. Chem. C 113 2009 3826 3834
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 3826-3834
-
-
Staykov, A.1
Yoshizawa, K.2
-
48
-
-
77949269538
-
Photochromic molecular wires: Insights from theory
-
D. Jacquemin, C. Michaux, E.A. Perpte, F. Maurel, and A. Perrier Photochromic molecular wires: insights from theory Chem. Phys. Lett. 488 2010 193 197
-
(2010)
Chem. Phys. Lett.
, vol.488
, pp. 193-197
-
-
Jacquemin, D.1
Michaux, C.2
Perpte, E.A.3
Maurel, F.4
Perrier, A.5
-
49
-
-
77955560963
-
Enhancing the light driven modulation of the refractive index in organic photochromic materials: A quantum chemical strategy
-
N. Adami, D. Fazzi, A. Bianco, C. Bertarelli, and C. Castiglioni Enhancing the light driven modulation of the refractive index in organic photochromic materials: a quantum chemical strategy J. Photochem. Photobiol. A: Chem. 214 2010 61 68
-
(2010)
J. Photochem. Photobiol. A: Chem.
, vol.214
, pp. 61-68
-
-
Adami, N.1
Fazzi, D.2
Bianco, A.3
Bertarelli, C.4
Castiglioni, C.5
-
50
-
-
77954566080
-
TD-DFT simulations of the electronic properties of star-shaped photochromes
-
D. Jacquemin, E.A. Perpte, F. Maurel, and A. Perrier TD-DFT simulations of the electronic properties of star-shaped photochromes Phys. Chem. Chem. Phys. 12 2010 7994 8000
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 7994-8000
-
-
Jacquemin, D.1
Perpte, E.A.2
Maurel, F.3
Perrier, A.4
-
51
-
-
38749112146
-
TD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids
-
D. Jacquemin, E.A. Perpte, G.E. Scuseria, I. Ciofini, and C. Adamo TD-DFT performance for the visible absorption spectra of organic dyes: conventional versus long-range hybrids J. Chem. Theory Comput. 4 2008 123 135
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 123-135
-
-
Jacquemin, D.1
Perpte, E.A.2
Scuseria, G.E.3
Ciofini, I.4
Adamo, C.5
-
52
-
-
0006333896
-
Photochromism of peri-aryloxy-p-quinones. Determination of molar extinction coefficients of 6-phenoxy-5,11-naphthacenequinones
-
Y.E. Gerasimenko, A.A. Parshutkin, N.T. Poteleshchenko, V.P. Poteleshchenko, and V.V. Romanov Photochromism of peri-aryloxy-p-quinones. Determination of molar extinction coefficients of 6-phenoxy-5,11- naphthacenequinones Zhur. Prik. Spektro 30 1979 954 956
-
(1979)
Zhur. Prik. Spektro
, vol.30
, pp. 954-956
-
-
Gerasimenko, Y.E.1
Parshutkin, A.A.2
Poteleshchenko, N.T.3
Poteleshchenko, V.P.4
Romanov, V.V.5
-
53
-
-
0003103249
-
Synthesis and photochromism in solution of phenoxynaphthacenequinone derivatives
-
Z. Fang, S.Z. Wang, Z.F. Yang, B. Chen, F.T. Li, J.Q. Wang, S.X. Xu, Z.J. Jiang, and T.R. Fang Synthesis and photochromism in solution of phenoxynaphthacenequinone derivatives J. Photochem. Photobiol. A: Chem. 88 2005 23 30
-
(2005)
J. Photochem. Photobiol. A: Chem.
, vol.88
, pp. 23-30
-
-
Fang, Z.1
Wang, S.Z.2
Yang, Z.F.3
Chen, B.4
Li, F.T.5
Wang, J.Q.6
Xu, S.X.7
Jiang, Z.J.8
Fang, T.R.9
-
54
-
-
34248137990
-
Photochromism of phenoxynaphthacenequinones: Diabatic or adiabatic phenyl group transfer?
-
R. Born, W. Fischer, D. Heger, B. Tokarczyk, and J. Wirz Photochromism of phenoxynaphthacenequinones: diabatic or adiabatic phenyl group transfer? Photochem. Photobiol. Sci. 6 2007 552 559
-
(2007)
Photochem. Photobiol. Sci.
, vol.6
, pp. 552-559
-
-
Born, R.1
Fischer, W.2
Heger, D.3
Tokarczyk, B.4
Wirz, J.5
-
55
-
-
3442898736
-
Theoretical investigation of substituted anthraquinone dyes
-
D. Jacquemin, J. Preat, M. Charlot, V. Wathelet, J.M. André, and E.A. Perpte Theoretical investigation of substituted anthraquinone dyes J. Chem. Phys. 121 2004 1736 1743
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 1736-1743
-
-
Jacquemin, D.1
Preat, J.2
Charlot, M.3
Wathelet, V.4
André, J.M.5
Perpte, E.A.6
-
56
-
-
33947372015
-
Comparison of theoretical approaches for predicting the UV/vis spectra of anthraquinones
-
D. Jacquemin, X. Assfeld, J. Preat, and E.A. Perpte Comparison of theoretical approaches for predicting the UV/vis spectra of anthraquinones Mol. Phys. 105 2007 325 331
-
(2007)
Mol. Phys.
, vol.105
, pp. 325-331
-
-
Jacquemin, D.1
Assfeld, X.2
Preat, J.3
Perpte, E.A.4
-
57
-
-
79551610320
-
-
The MAD of PBE0 is 18 nm/0.10 eV for the four states of Table 1, and this value can be compared to 23 nm/0.18 eV and 28 nm/0.22 eV differences for CAM-B3LYP and ωB97XD, respectively
-
The MAD of PBE0 is 18 nm/0.10 eV for the four states of Table 1, and this value can be compared to 23 nm/0.18 eV and 28 nm/0.22 eV differences for CAM-B3LYP and ωB97XD, respectively.
-
-
-
-
58
-
-
77954215648
-
Visible spectrum of naphthazarin investigated through time-dependent density functional theory
-
D. Jacquemin, C. Peltier, and I. Ciofini Visible spectrum of naphthazarin investigated through time-dependent density functional theory Chem. Phys. Lett. 493 2010 67 71
-
(2010)
Chem. Phys. Lett.
, vol.493
, pp. 67-71
-
-
Jacquemin, D.1
Peltier, C.2
Ciofini, I.3
-
59
-
-
77951528559
-
Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP
-
I.V. Rostov, R.D. Amos, R. Kobayashi, G. Scalmani, and M.J. Frisch Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP J. Phys. Chem. B 114 2010 5547 5555
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 5547-5555
-
-
Rostov, I.V.1
Amos, R.D.2
Kobayashi, R.3
Scalmani, G.4
Frisch, M.J.5
-
60
-
-
77956305240
-
On the absorption spectra of recently synthesized carbonyl dyes: TD-DFT insights
-
D. Jacquemin, C. Peltier, and I. Ciofini On the absorption spectra of recently synthesized carbonyl dyes: TD-DFT insights J. Phys. Chem. A 114 2010 9579 9582
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 9579-9582
-
-
Jacquemin, D.1
Peltier, C.2
Ciofini, I.3
-
61
-
-
69949114892
-
Excited states of dna base pairs using long-range corrected time-dependent density functional theory
-
L. Jensen, and N. Govind Excited states of dna base pairs using long-range corrected time-dependent density functional theory J. Phys. Chem. A 113 2009 9761 9765
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 9761-9765
-
-
Jensen, L.1
Govind, N.2
-
62
-
-
63849084727
-
Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory
-
B. Mennucci, C. Cappelli, C.A. Guido, R. Cammi, and J. Tomasi Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory J. Phys. Chem. A 113 2009 3009 3020
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 3009-3020
-
-
Mennucci, B.1
Cappelli, C.2
Guido, C.A.3
Cammi, R.4
Tomasi, J.5
-
63
-
-
77953957419
-
Exploration of the biological micro-surrounding effect on the excited states of the size-expanded fluorescent base x-cytosine in dna
-
L. Zhang, X. Chen, H. Liu, L. Han, R.I. Cukier, and Y. Bu Exploration of the biological micro-surrounding effect on the excited states of the size-expanded fluorescent base x-cytosine in dna J. Phys. Chem. B 114 2010 3726 3734
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 3726-3734
-
-
Zhang, L.1
Chen, X.2
Liu, H.3
Han, L.4
Cukier, R.I.5
Bu, Y.6
-
64
-
-
49149098261
-
Ab initio investigation of the i-v characteristics of the phenoxynaphthacenequinone-based optical molecular switch
-
P. Zhao, D.S. Liu, and S.J. Xiz Ab initio investigation of the i-v characteristics of the phenoxynaphthacenequinone-based optical molecular switch Phys. Lett. A 372 2008 5811 5815
-
(2008)
Phys. Lett. A
, vol.372
, pp. 5811-5815
-
-
Zhao, P.1
Liu, D.S.2
Xiz, S.J.3
-
65
-
-
58149084652
-
First-principles study of the switching characteristics of the phenoxynaphthacenequinone-based optical molecular switch with carbon nanotube electrodes
-
P. Zhao, C.F. Fang, Y.M. Wang, Y.X. Zhai, and D.S. Liu First-principles study of the switching characteristics of the phenoxynaphthacenequinone-based optical molecular switch with carbon nanotube electrodes Phys. E 41 2009 474 478
-
(2009)
Phys. e
, vol.41
, pp. 474-478
-
-
Zhao, P.1
Fang, C.F.2
Wang, Y.M.3
Zhai, Y.X.4
Liu, D.S.5
-
67
-
-
85046908989
-
Theoretical quantum chemical study of spironaphthoxazines and their merocyanines: Thermal ring-opening reaction and geometric isomerization
-
T. Horii, Y. Abe, and R. Nakao Theoretical quantum chemical study of spironaphthoxazines and their merocyanines: thermal ring-opening reaction and geometric isomerization J. Photochem. Photobiol. A: Chem. 119-129 2001 144
-
(2001)
J. Photochem. Photobiol. A: Chem.
, vol.119-129
, pp. 144
-
-
Horii, T.1
Abe, Y.2
Nakao, R.3
-
68
-
-
0036019827
-
A quantum chemical study of the ground state ring opening/closing of photochromic 1,3,3 trimethylspiro [indoline-2,3 naphtho-[1,4]oxazine]
-
F. Maurel, J. Aubard, M. Rajzmann, R. Guglielmetti, and A. Samat A quantum chemical study of the ground state ring opening/closing of photochromic 1,3,3 trimethylspiro [indoline-2,3 naphtho-[1,4]oxazine] J. Chem. Soc., Perkin Trans. 2 2002 1307 1315
-
(2002)
J. Chem. Soc., Perkin Trans.
, vol.2
, pp. 1307-1315
-
-
Maurel, F.1
Aubard, J.2
Rajzmann, M.3
Guglielmetti, R.4
Samat, A.5
-
69
-
-
70449565207
-
Spectral properties of spirooxazine photochromes: TD-DFT insights
-
A. Perrier, F. Maurel, E.A. Perpte, V. Wathelet, and D. Jacquemin Spectral properties of spirooxazine photochromes: TD-DFT insights J. Phys. Chem. A 113 2009 13004 13012
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 13004-13012
-
-
Perrier, A.1
Maurel, F.2
Perpte, E.A.3
Wathelet, V.4
Jacquemin, D.5
-
70
-
-
22744453323
-
Second-order Möller-Plesset evaluation of the bond length alternation of several series of linear oligomers
-
D. Jacquemin, A. Femenias, H. Chermette, J.M. André, and E.A. Perpte Second-order Möller-Plesset evaluation of the bond length alternation of several series of linear oligomers J. Phys. Chem. A 109 2005 5734 5741
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 5734-5741
-
-
Jacquemin, D.1
Femenias, A.2
Chermette, H.3
André, J.M.4
Perpte, E.A.5
-
71
-
-
79551579194
-
-
Using toluene as solvent for both the reference molecule and its nitro derivatives, so to be consistent with Ref. [52]
-
Using toluene as solvent for both the reference molecule and its nitro derivatives, so to be consistent with Ref. [52].
-
-
-
-
72
-
-
79551612393
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However, PBE0 also predicts a weaker absorption band (f 0.09) at 574 nm for III-oa, and this band, not appearing in the experimental spectrum is probably a spurious-like state. The molecular orbital analysis is therefore performed with CAM-B3LYP that is more robust, even though it does not systematically allow minimal deviations with respect to experimental references
-
However, PBE0 also predicts a weaker absorption band (f 0.09) at 574 nm for III-oa, and this band, not appearing in the experimental spectrum is probably a spurious-like state. The molecular orbital analysis is therefore performed with CAM-B3LYP that is more robust, even though it does not systematically allow minimal deviations with respect to experimental references.
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