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Volume 119, 2021 - Issue 21-22: Special Issue of Molecular Physics in Honour of John Stanton

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John Stanton Special Issue: Theory Meets Experiment

An excited state coupled-cluster study on indigo dyes

Marvin H. Lechnera Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany

https://orcid.org/0000-0002-1676-2718 View further author information

Frank Neesea Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, GermanyCorrespondence[email protected]

https://orcid.org/0000-0003-4691-0547 View further author information

Róbert Izsákb Department of Chemistry and Biochemistry, Middlebury College, Middlebury, VT, USA

https://orcid.org/0000-0001-9236-9718 View further author information

Article: e1965235 | Received 09 Jun 2021, Accepted 29 Jul 2021, Published online: 17 Aug 2021

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https://doi.org/10.1080/00268976.2021.1965235
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References

J. Hudson, The History of Chemistry, 1st ed. (Macmillan, London, 1992).
Google Scholar
K.St. Clair, The Secret Lives of Colors, 1st ed. (Penguin Books, New York, 2017).
Google Scholar
J. Balfour-Paul, Indigo: From Mummies to Blue Jeans, rev. edition ed. (British Museum Press, London, 2011).
Google Scholar
C.J. Cooksey, Molecules 6 (9), 736–769 (2001). doi:10.3390/60900736
Web of Science ®Google Scholar
C. Cooksey, Sci. Prog. 96 (2), 171–186 (2013). doi:10.3184/003685013X13680345111425
PubMedGoogle Scholar
E.S.B. Ferreira, A.N. Hulme, H. McNab and A. Quye, Chem. Soc. Rev. 33, 329–336 (2004). doi:10.1039/b305697j
PubMed Web of Science ®Google Scholar
E.D. Głowacki, G. Voss, L. Leonat, M. Irimia-Vladu, S. Bauer and N.S. Sariciftci, Isr. J. Chem. 52 (6), 540–551 (2012). doi:10.1002/ijch.201100130
Web of Science ®Google Scholar
P.C. Ray, History of Chemistry in Ancient and Medieval India, 1st ed. (Indian Chemical Society, Calcutta, 1956).
Google Scholar
A. Baeyer, Ber. Dtsch. Chem. Ges. 16 (2), 2188–2204 (1883). doi:10.1002/cber.188301602130
Google Scholar
P. Friedländer, Ber. Dtsch. Chem. Ges 42 (1), 765–770 (1909). doi:10.1002/cber.190904201122
Google Scholar
M. Klessinger and W. Lüttke, Tetrahedron 19, 315–335 (1963). doi:10.1016/S0040-4020(63)80023-X
Google Scholar
H. Hermann and W. Lüttke, Chem. Ber 101 (5), 1708–1714 (1968). doi:10.1002/cber.19681010523
Google Scholar
D. Jacquemin, J. Preat, V. Wathelet and E.A. Perpète, J. Chem. Phys. 124 (7), 074104 (2006). doi:10.1063/1.2166018
PubMedGoogle Scholar
M. Moreno, J.M. Ortiz-Sánchez, R. Gelabert and J.M. Lluch, Phys. Chem. Chem. Phys. 15, 20236–20246 (2013). doi:10.1039/c3cp52763h
PubMed Web of Science ®Google Scholar
Z. Ju, J. Sun and Y. Liu, Molecules 24 (21), 3831 (2019). doi:10.3390/molecules24213831.
PubMedGoogle Scholar
F. Cervantes-Navarro and D. Glossman-Mitnik, J. Photochem. Photobiol. A 255, 24–26 (2013). doi:10.1016/j.jphotochem.2013.01.011
Web of Science ®Google Scholar
S. Shityakov, N. Roewer, C. Förster and J.A. Broscheit, Nanoscale Res. Lett. 12 (1), 439 (2017). doi:10.1186/s11671-017-2193-7
PubMedGoogle Scholar
J. Pina, D. Sarmento, M. Accoto, P.L. Gentili, L. Vaccaro, A. Galvão and J.S. Seixas de Melo, J. Phys. Chem. B 121 (10), 2308–2318 (2017). doi:10.1021/acs.jpcb.6b11020
PubMed Web of Science ®Google Scholar
V. Barone, M. Biczysko, C. Latouche and A. Pasti, Theor. Chem. Acc 134 (12), 145 (2015). doi:10.1007/s00214-015-1753-0
PubMedGoogle Scholar
L. Serrano-Andrés and B.O. Roos, Chem. Eur. J. 3 (5), 717–725 (1997). doi:10.1002/chem.19970030511
Web of Science ®Google Scholar
S. Yamazaki, A.L. Sobolewski and W. Domcke, Phys. Chem. Chem. Phys. 13, 1618–1628 (2011). doi:10.1039/C0CP01901A
PubMed Web of Science ®Google Scholar
K. Emrich, Nucl. Phys. A 351 (3), 379–396 (1981). doi:10.1016/0375-9474(81)90179-2
Web of Science ®Google Scholar
J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98 (9), 7029–7039 (1993). doi:10.1063/1.464746
Web of Science ®Google Scholar
O. Christiansen, H. Koch and P. Jørgensen, Chem. Phys. Lett. 243 (5), 409–418 (1995). doi:10.1016/0009-2614(95)00841-Q
Web of Science ®Google Scholar
J. Schirmer, Phys. Rev. A 26, 2395–2416 (1982). doi:10.1103/PhysRevA.26.2395
Web of Science ®Google Scholar
A.B. Trofimov and J. Schirmer, J. Phys. B: At. Mol. Opt. Phys. 28 (12), 2299–2324 (1995). doi:10.1088/0953-4075/28/12/003
Web of Science ®Google Scholar
J.F. Stanton and J. Gauss, J. Chem. Phys. 103 (3), 1064–1076 (1995). doi:10.1063/1.469817
Web of Science ®Google Scholar
M. Nooijen and J.G. Snijders, J. Chem. Phys. 102 (4), 1681–1688 (1995). doi:10.1063/1.468900
Web of Science ®Google Scholar
M. Nooijen and R.J. Bartlett, J. Chem. Phys. 107 (17), 6812–6830 (1997). doi:10.1063/1.474922
Web of Science ®Google Scholar
M. Nooijen, Spectrochim. Acta A 55 (3), 539–559 (1999). doi:10.1016/S1386-1425(98)00261-3
Web of Science ®Google Scholar
C. Riplinger and F. Neese, J. Chem. Phys. 138 (3), 034106 (2013). doi:10.1063/1.4773581
PubMed Web of Science ®Google Scholar
P. Pinski, C. Riplinger, E.F. Valeev and F. Neese, J. Chem. Phys. 143 (3), 034108 (2015). doi:10.1063/1.4926879
PubMedGoogle Scholar
C. Riplinger, P. Pinski, U. Becker, E.F. Valeev and F. Neese, J. Chem. Phys. 144 (2), 024109 (2016). doi:10.1063/1.4939030
PubMed Web of Science ®Google Scholar
W. Kutzelnigg, Theor. Chim. Acta. 1 (4), 327–342 (1963). doi:10.1007/BF00528764
Google Scholar
B. Helmich and C. Hättig, J. Chem. Phys. 135 (21), 214106 (2011). doi:10.1063/1.3664902
PubMed Web of Science ®Google Scholar
M.S. Frank and C. Hättig, J. Chem. Phys. 148 (13), 134102 (2018). doi:10.1063/1.5018514
PubMedGoogle Scholar
C. Peng, M.C. Clement and E.F. Valeev, J. Chem. Theory Comput. 14 (11), 5597–5607 (2018). doi:10.1021/acs.jctc.8b00171
PubMed Web of Science ®Google Scholar
A.K. Dutta, M. Saitow, C. Riplinger, F. Neese and R. Izsák, J. Chem. Phys. 148 (24), 244101 (2018). doi:10.1063/1.5029470
PubMedGoogle Scholar
S. Haldar, C. Riplinger, B. Demoulin, F. Neese, R. Izsak and A.K. Dutta, J. Chem. Theory Comput.15 (4), 2265–2277 (2019). doi:10.1021/acs.jctc.8b01263
PubMed Web of Science ®Google Scholar
A.K. Dutta, M. Saitow, B. Demoulin, F. Neese and R. Izsák, J. Chem. Phys. 150 (16), 164123 (2019). doi:10.1063/1.5089637
PubMedGoogle Scholar
S. Haldar and A.K. Dutta, J. Phys. Chem. A 124 (19), 3947–3962 (2020). doi:10.1021/acs.jpca.0c01793
PubMed Web of Science ®Google Scholar
A.K. Dutta, F. Neese and R. Izsák, J. Chem. Phys. 145 (3), 034102 (2016). doi:10.1063/1.4958734
PubMed Web of Science ®Google Scholar
M. Nooijen and J.G. Snijders, Int. J. Quantum Chem. 48 (1), 15–48 (1993). doi:10.1002/qua.560480103
Web of Science ®Google Scholar
J.F. Stanton and J. Gauss, J. Chem. Phys. 101 (10), 8938–8944 (1994). doi:10.1063/1.468022
Web of Science ®Google Scholar
M. Nooijen and R.J. Bartlett, J. Chem. Phys. 102 (9), 3629–3647 (1995). doi:10.1063/1.468592
Web of Science ®Google Scholar
A.K. Dutta, M. Nooijen, F. Neese and R. Izsák, J. Chem. Theory Comput. 14 (1), 72–91 (2018). doi:10.1021/acs.jctc.7b00802
PubMed Web of Science ®Google Scholar
C.E. Schulz, A.K. Dutta, R. Izsák and D.A. Pantazis, J. Comput. Chem. 39 (29), 2439–2451 (2018). doi:10.1002/jcc.v39.29
PubMed Web of Science ®Google Scholar
A. Dittmer, R. Izsák, F. Neese and D. Maganas, Inorg. Chem. 58 (14), 9303–9315 (2019). doi:10.1021/acs.inorgchem.9b00994
PubMed Web of Science ®Google Scholar
R. Berraud-Pache, F. Neese, G. Bistoni and R. Izsák, J. Phys. Chem. Lett. 10 (17), 4822–4828 (2019). doi:10.1021/acs.jpclett.9b02240
PubMed Web of Science ®Google Scholar
A. Sirohiwal, R. Berraud-Pache, F. Neese, R. Izsák and D.A. Pantazis, J. Phys. Chem. B 124 (40), 8761–8771 (2020). doi:10.1021/acs.jpcb.0c05761
PubMed Web of Science ®Google Scholar
R. Berraud-Pache, E. Santamaría-Aranda, B. de Souza, G. Bistoni, F. Neese, D. Sampedro and R. Izsák, Chem. Sci. 12, 2916–2924 (2021). doi:10.1039/D0SC06575G
PubMed Web of Science ®Google Scholar
R. Berraud-Pache, F. Neese, G. Bistoni and R. Izsák, J. Chem. Theory Comput. 16 (1), 564–575 (2020). doi:10.1021/acs.jctc.9b00559
PubMed Web of Science ®Google Scholar
A. Sirohiwal, F. Neese and D.A. Pantazis, J. Am. Chem. Soc. 142 (42), 18174–18190 (2020). doi:10.1021/jacs.0c08526
PubMed Web of Science ®Google Scholar
A. Sirohiwal, F. Neese and D.A. Pantazis, J. Chem. Theory Comput. 17 (3), 1858–1873 (2021). doi:10.1021/acs.jctc.0c01152
PubMed Web of Science ®Google Scholar
B. de Souza, F. Neese and R. Izsák, J. Chem. Phys. 148 (3), 034104 (2018). doi:10.1063/1.5010895
PubMedGoogle Scholar
R. Izsák, Wiley Interdiscip. Rev. Comput. Mol. Sci. 10 (3), e1445 (2020). doi:10.1002/wcms.1445
Google Scholar
R. Izsák, Int. J. Quantum Chem. 121 (3), e26327 (2021). doi:10.1002/qua.26327
Google Scholar
J.F. Stanton, Faraday Discuss. 150, 331–343 (2011). doi:10.1039/c0fd00029a
PubMed Web of Science ®Google Scholar
A.K. Dutta, M. Nooijen, F. Neese and R. Izsák, J. Chem. Phys 146 (7), 074103 (2017). doi:10.1063/1.4976130
PubMedGoogle Scholar
S.F. Boys, Rev. Mod. Phys. 32, 296–299 (1960). doi:10.1103/RevModPhys.32.296
Web of Science ®Google Scholar
J. Pipek and P.G. Mezey, J. Chem. Phys. 90 (9), 4916–4926 (1989). doi:10.1063/1.456588
Web of Science ®Google Scholar
P. Pulay, Chem. Phys. Lett. 100 (2), 151–154 (1983). doi:10.1016/0009-2614(83)80703-9
Web of Science ®Google Scholar
O. Vahtras, J. Almlöf and M. Feyereisen, Chem. Phys. Lett. 213 (5), 514–518 (1993). doi:10.1016/0009-2614(93)89151-7
Web of Science ®Google Scholar
K. Eichkorn, O. Treutler, H. Öhm, M. Häser and R. Ahlrichs, Chem. Phys. Lett. 242 (6), 652–660 (1995). doi:10.1016/0009-2614(95)00838-U
Web of Science ®Google Scholar
D.G. Liakos, M. Sparta, M.K. Kesharwani, J.M.L. Martin and F. Neese, J. Chem. Theory Comput.11 (4), 1525–1539 (2015). doi:10.1021/ct501129s
PubMed Web of Science ®Google Scholar
S. Ghosh, A.K. Dutta, B. de Souza, R. Berraud-Pache and R. Izsák, Mol. Phys. 118 (19–20), e1818858 (2020). doi:10.1080/00268976.2020.1818858
Web of Science ®Google Scholar
V. Barone and M. Cossi, J. Phys. Chem. A 102 (11), 1995–2001 (1998). doi:10.1021/jp9716997
Web of Science ®Google Scholar
Y. Niu, Q. Peng, C. Deng, X. Gao and Z. Shuai, J. Phys. Chem. A 114 (30), 7817–7831 (2010). doi:10.1021/jp101568f
PubMed Web of Science ®Google Scholar
A. Baiardi, J. Bloino and V. Barone, J. Chem. Theory Comput 9 (9), 4097–4115 (2013). doi:10.1021/ct400450k
PubMed Web of Science ®Google Scholar
F.J. Avila Ferrer and F. Santoro, Phys. Chem. Chem. Phys. 14, 13549–13563 (2012). doi:10.1039/c2cp41169e
PubMed Web of Science ®Google Scholar
F. Neese, Wiley Interdiscip. Rev. Comput. Mol. Sci 8 (1), e1327 (2018). doi:10.1002/wcms.2018.8.issue-1
Web of Science ®Google Scholar
P.J. Stephens, F.J. Devlin, C.F. Chabalowski and M.J. Frisch, J. Phys. Chem 98 (45), 11623–11627 (1994). doi:10.1021/j100096a001
Web of Science ®Google Scholar
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys 7 (18), 3297–3305 (2005). doi:10.1039/b508541a
PubMed Web of Science ®Google Scholar
F. Weigend, Phys. Chem. Chem. Phys. 8 (9), 1057–1065 (2006). doi:10.1039/b515623h
PubMed Web of Science ®Google Scholar
S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132 (15), 154104 (2010). doi:10.1063/1.3382344
PubMed Web of Science ®Google Scholar
F. Neese, F. Wennmohs, A. Hansen and U. Becker, Chem. Phys. 356 (1–3), 98–109 (2009). doi:10.1016/j.chemphys.2008.10.036
Web of Science ®Google Scholar
R. Izsák and F. Neese, J. Chem. Phys 135 (14), 144105 (2011). doi:10.1063/1.3646921
PubMed Web of Science ®Google Scholar
W. Lüttke, H. Hermann and M. Klessinger, Angew. Chem. Int. Ed 5 (6), 598–599 (1966). doi:10.1002/anie.196605982
Google Scholar
S. Dähne and D. Leupold, Angew. Chem. Int. Ed 5 (12), 984–993 (1966). doi:10.1002/anie.196609841
Web of Science ®Google Scholar
C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger and J.P. Malrieu, J. Chem. Phys 114 (23), 10252–10264 (2001). doi:10.1063/1.1361246
Web of Science ®Google Scholar
C. Angeli, R. Cimiraglia and J.P. Malrieu, J. Chem. Phys 117 (20), 9138–9153 (2002). doi:10.1063/1.1515317
Web of Science ®Google Scholar
M.H. Lechner, A. Papadopoulos, K. Sivalingam, A. Koslowski, A.A. Auer, U. Becker, F. Wennmohs and F. Neese, J. Comput. Chem. (to be published).
Google Scholar
Z.C. Koren, in Indirubin, the Red Shade of Indigo, edited by L. Meijer, N. Guyard, L. Skalsounis and G. Eisenbrand, Chap. 5 (Ed. ‘Life in Progress’, Roscoff, France, 2006).
Google Scholar

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