{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,12]],"date-time":"2026-09-12T00:56:15Z","timestamp":1789174575686,"version":"build-2803163510"},"reference-count":75,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"funder":[{"DOI":"10.13039\/501100000038","name":"Gouvernement du Canada | Natural Sciences and Engineering Research Council of Canada","doi-asserted-by":"publisher","award":["DGECR-2020-06539"],"award-info":[{"award-number":["DGECR-2020-06539"]}],"id":[{"id":"10.13039\/501100000038","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000038","name":"Gouvernement du Canada | Natural Sciences and Engineering Research Council of Canada","doi-asserted-by":"publisher","award":["ALLRP 570902-21"],"award-info":[{"award-number":["ALLRP 570902-21"]}],"id":[{"id":"10.13039\/501100000038","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010785","name":"Canada First Research Excellence Fund","doi-asserted-by":"publisher","award":["CFREF-2015-00013"],"award-info":[{"award-number":["CFREF-2015-00013"]}],"id":[{"id":"10.13039\/501100010785","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010785","name":"Canada First Research Excellence Fund","doi-asserted-by":"publisher","award":["CFREF-2022-00010"],"award-info":[{"award-number":["CFREF-2022-00010"]}],"id":[{"id":"10.13039\/501100010785","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000196","name":"Canada Foundation for Innovation","doi-asserted-by":"publisher","award":["12939"],"award-info":[{"award-number":["12939"]}],"id":[{"id":"10.13039\/501100000196","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000196","name":"Canada Foundation for Innovation","doi-asserted-by":"publisher","award":["41723"],"award-info":[{"award-number":["41723"]}],"id":[{"id":"10.13039\/501100000196","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Commun Chem"],"DOI":"10.1038\/s42004-024-01321-0","type":"journal-article","created":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T08:02:27Z","timestamp":1730448147000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["A cautionary tale of basic azo photoswitching in dichloromethane finally explained"],"prefix":"10.1038","volume":"7","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-7908-3360","authenticated-orcid":false,"given":"Coral","family":"Hillel","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-8760-623X","authenticated-orcid":false,"given":"Sara","family":"Rough","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6194-9066","authenticated-orcid":false,"given":"Christopher J.","family":"Barrett","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5083-2022","authenticated-orcid":false,"given":"William J.","family":"Pietro","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6211-9427","authenticated-orcid":false,"given":"Ozzy","family":"Mermut","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2024,11,1]]},"reference":[{"key":"1321_CR1","unstructured":"D\u00fcrr, H. & Bouas-Laurent, H. Photochromism: Molecules and Systems (Elsevier, 2003)."},{"key":"1321_CR2","doi-asserted-by":"publisher","first-page":"10710","DOI":"10.1021\/acs.chemrev.8b00037","volume":"118","author":"K H\u00fcll","year":"2018","unstructured":"H\u00fcll, K., Morstein, J. & Trauner, D. In vivo photopharmacology. Chem. Rev. 118, 10710\u201310747 (2018).","journal-title":"Chem. Rev."},{"key":"1321_CR3","doi-asserted-by":"publisher","first-page":"7746","DOI":"10.1021\/acsnano.5b03367","volume":"9","author":"JM Abendroth","year":"2015","unstructured":"Abendroth, J. M., Bushuyev, O. S., Weiss, P. S. & Barrett, C. J. Controlling motion at the nanoscale: rise of the molecular machines. ACS Nano. 9, 7746\u20137768 (2015).","journal-title":"ACS Nano."},{"key":"1321_CR4","doi-asserted-by":"publisher","first-page":"1900091","DOI":"10.1002\/adom.201900091","volume":"7","author":"VY Chang","year":"2019","unstructured":"Chang, V. Y., Fedele, C., Priimagi, A., Shishido, A. & Barrett, C. J. Photoreversible soft azo dye materials: toward optical control of bio-interfaces. Adv. Optical Mater. 7, 1900091 (2019).","journal-title":"Adv. Optical Mater."},{"key":"1321_CR5","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1038\/s41570-021-00334-w","volume":"6","author":"FA Jerca","year":"2022","unstructured":"Jerca, F. A., Jerca, V. V. & Hoogenboom, R. Advances and opportunities in the exciting world of azobenzenes. Nat. Rev. Chem. 6, 51\u201369 (2022).","journal-title":"Nat. Rev. Chem."},{"key":"1321_CR6","unstructured":"Rau, H. Photochemistry and Photophysics Ch. 4 (CRC Press, 1990)."},{"key":"1321_CR7","doi-asserted-by":"publisher","first-page":"1809","DOI":"10.1039\/C1CS15179G","volume":"41","author":"HMD Bandara","year":"2012","unstructured":"Bandara, H. M. D. & Burdette, S. C. Photoisomerization in different classes of azobenzene. Chem. Soc. Rev. 41, 1809\u20131825 (2012).","journal-title":"Chem. Soc. Rev."},{"key":"1321_CR8","doi-asserted-by":"publisher","first-page":"10882","DOI":"10.1021\/acs.jpclett.2c02838","volume":"13","author":"M Reimann","year":"2022","unstructured":"Reimann, M., Teichmann, E., Hecht, S. & Kaupp, M. Solving the azobenzene entropy puzzle: direct evidence for multi-state reactivity. J. Phys. Chem. Lett. 13, 10882\u201310888 (2022).","journal-title":"J. Phys. Chem. Lett."},{"key":"1321_CR9","doi-asserted-by":"publisher","first-page":"166","DOI":"10.1021\/acscentsci.2c00897","volume":"9","author":"S Axelrod","year":"2023","unstructured":"Axelrod, S., Shakhnovich, E. & G\u00f3mez-Bombarelli, R. Thermal half-lives of azobenzene derivatives: virtual screening based on intersystem crossing using a machine learning potential. ACS Cent. Sci. 9, 166\u2013176 (2023).","journal-title":"ACS Cent. Sci."},{"key":"1321_CR10","doi-asserted-by":"publisher","first-page":"8956","DOI":"10.1021\/acs.jpclett.3c01785","volume":"14","author":"NK Singer","year":"2023","unstructured":"Singer, N. K., Schl\u00f6gl, K., Zobel, J. P., Mihovilovic, M. D. & Gonz\u00e1lez, L. Singlet and triplet pathways determine the thermal Z\/E isomerization of an arylazopyrazole-based photoswitch. J. Phys. Chem. Lett. 14, 8956\u20138961 (2023).","journal-title":"J. Phys. Chem. Lett."},{"key":"1321_CR11","first-page":"314002","volume":"29","author":"C Rietze","year":"2017","unstructured":"Rietze, C., Titov, E., Lindner, S. & Saalfrank, P. Thermal isomerization of azobenzenes: on the performance of Eyring transition state theory. J. Phys.: Condens. Matter 29, 314002 (2017).","journal-title":"J. Phys.: Condens. Matter"},{"key":"1321_CR12","doi-asserted-by":"publisher","first-page":"1003","DOI":"10.3762\/bjoc.8.113","volume":"8","author":"J Garcia-Amor\u00f3s","year":"2012","unstructured":"Garcia-Amor\u00f3s, J. & Velasco, D. Recent advances towards azobenzene-based light-driven real-time information-transmitting materials. Beilstein J. Org. 8, 1003\u20131017 (2012).","journal-title":"Beilstein J. Org."},{"key":"1321_CR13","doi-asserted-by":"publisher","first-page":"17683","DOI":"10.1021\/ja408104w","volume":"135","author":"MA Kienzler","year":"2013","unstructured":"Kienzler, M. A. et al. A red-shifted fast-relaxing azobenzene photoswitch for visible light control of an ionotropic glutamate receptor. J. Am. Chem. Soc. 135, 17683\u201317686 (2013).","journal-title":"J. Am. Chem. Soc."},{"key":"1321_CR14","doi-asserted-by":"publisher","first-page":"1040","DOI":"10.1002\/marc.200700041","volume":"28","author":"C-U Bang","year":"2007","unstructured":"Bang, C.-U., Shishido, A. & Ikeda, T. Azobenzene liquid-crystalline polymer for optical switching of grating waveguide couplers with a flat surface. Macromol. Rapid Commun. 28, 1040\u20131044 (2007).","journal-title":"Macromol. Rapid Commun."},{"key":"1321_CR15","doi-asserted-by":"publisher","first-page":"152","DOI":"10.1021\/acsinfecdis.6b00148","volume":"3","author":"CE Weston","year":"2017","unstructured":"Weston, C. E. et al. Toward photopharmacological antimicrobial chemotherapy using photoswitchable amidohydrolase inhibitors. ACS Infect. Dis. 3, 152\u2013161 (2017).","journal-title":"ACS Infect. Dis."},{"key":"1321_CR16","doi-asserted-by":"publisher","first-page":"4422","DOI":"10.1039\/c1cs15023e","volume":"40","author":"AA Beharry","year":"2011","unstructured":"Beharry, A. A. & Woolley, G. A. Azobenzene photoswitches for biomolecules. Chem. Soc. Rev. 40, 4422\u20134437 (2011).","journal-title":"Chem. Soc. Rev."},{"key":"1321_CR17","doi-asserted-by":"publisher","first-page":"1719","DOI":"10.1007\/s43630-022-00262-8","volume":"21","author":"C Fedele","year":"2022","unstructured":"Fedele, C., Ruoko, T.-P., Kuntze, K., Virkki, M. & Priimagi, A. New tricks and emerging applications from contemporary azobenzene research. Photochem. Photobiol. Sci. 21, 1719\u20131734 (2022).","journal-title":"Photochem. Photobiol. Sci."},{"key":"1321_CR18","doi-asserted-by":"publisher","first-page":"381","DOI":"10.1021\/acsmacrolett.8b00093","volume":"7","author":"M Poutanen","year":"2018","unstructured":"Poutanen, M., Ahmed, Z., Rautkari, L., Ikkala, O. & Priimagi, A. Thermal isomerization of hydroxyazobenzenes as a platform for vapor sensing. ACS Macro. Lett. 7, 381\u2013386 (2018).","journal-title":"ACS Macro. Lett."},{"key":"1321_CR19","doi-asserted-by":"publisher","first-page":"5955","DOI":"10.1039\/D0PY01093F","volume":"11","author":"H Ren","year":"2020","unstructured":"Ren, H., Yang, P. & Winnik, F. M. Azopyridine: a smart photo- and chemo-responsive substituent for polymers and supramolecular assemblies. Polym. Chem. 11, 5955\u20135961 (2020).","journal-title":"Polym. Chem."},{"key":"1321_CR20","doi-asserted-by":"publisher","first-page":"2076","DOI":"10.1021\/cm0348850","volume":"16","author":"L Cui","year":"2004","unstructured":"Cui, L. & Zhao, Y. Azopyridine side chain polymers: an efficient way to prepare photoactive liquid crystalline materials through self-assembly. Chem. Mater. 16, 2076\u20132082 (2004).","journal-title":"Chem. Mater."},{"key":"1321_CR21","doi-asserted-by":"publisher","first-page":"1333","DOI":"10.1021\/am2001289","volume":"3","author":"H Yu","year":"2011","unstructured":"Yu, H., Liu, H. & Kobayashi, T. Fabrication and photoresponse of supramolecular liquid-crystalline microparticles. ACS Appl. Mater. Interfaces 3, 1333\u20131340 (2011).","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"1321_CR22","doi-asserted-by":"publisher","first-page":"813","DOI":"10.1038\/nchembio.1612","volume":"10","author":"S Pittolo","year":"2014","unstructured":"Pittolo, S. et al. An allosteric modulator to control endogenous G protein-coupled receptors with light. Nat. Chem. Biol. 10, 813\u2013815 (2014).","journal-title":"Nat. Chem. Biol."},{"key":"1321_CR23","doi-asserted-by":"publisher","first-page":"16282","DOI":"10.1021\/acs.jmedchem.1c01579","volume":"64","author":"Z Qiao","year":"2021","unstructured":"Qiao, Z. et al. Photosensitive and photoswitchable TRPA1 agonists optically control pain through channel desensitization. J. Med. Chem. 64, 16282\u201316292 (2021).","journal-title":"J. Med. Chem."},{"key":"1321_CR24","doi-asserted-by":"publisher","first-page":"4022","DOI":"10.1039\/c1cc10302d","volume":"47","author":"J Garcia-Amor\u00f3s","year":"2011","unstructured":"Garcia-Amor\u00f3s, J., Nonell, S. & Velasco, D. Photo-driven optical oscillators in the kHz range based on push-pull hydroxyazopyridines. Chem. Commun. 47, 4022\u20134024 (2011).","journal-title":"Chem. Commun."},{"key":"1321_CR25","doi-asserted-by":"publisher","first-page":"3514","DOI":"10.1021\/ol1013679","volume":"12","author":"J Garcia-Amor\u00f3s","year":"2010","unstructured":"Garcia-Amor\u00f3s, J., Massad, W. A., Nonell, S. & Velasco, D. Fast isomerizing methyl iodide azopyridinium salts for molecular switches. Org. Lett. 12, 3514\u20133517 (2010).","journal-title":"Org. Lett."},{"key":"1321_CR26","doi-asserted-by":"publisher","first-page":"12820","DOI":"10.1002\/anie.201207602","volume":"51","author":"J Garcia-Amor\u00f3s","year":"2012","unstructured":"Garcia-Amor\u00f3s, J., D\u00edaz-Lobo, M., Nonell, S. & Velasco, D. Fastest thermal isomerization of an azobenzene for nanosecond photoswitching applications under physiological conditions. Angew. Chem. Int. Ed. 51, 12820\u201312823 (2012).","journal-title":"Angew. Chem. Int. Ed."},{"key":"1321_CR27","doi-asserted-by":"publisher","first-page":"16275","DOI":"10.1021\/jacs.8b10024","volume":"140","author":"G Liu","year":"2018","unstructured":"Liu, G. et al. Control on the dimensions and supramolecular chirality of self-assemblies through light and metal ions. J. Am. Chem. Soc. 140, 16275\u201316283 (2018).","journal-title":"J. Am. Chem. Soc."},{"key":"1321_CR28","doi-asserted-by":"publisher","first-page":"125079","DOI":"10.1016\/j.cej.2020.125079","volume":"395","author":"B Peng","year":"2020","unstructured":"Peng, B. et al. A photoresponsive azopyridine-based supramolecular elastomer for self-healing strain sensors. Chem. Eng. J. 395, 125079 (2020).","journal-title":"Chem. Eng. J."},{"key":"1321_CR29","doi-asserted-by":"publisher","first-page":"632","DOI":"10.1038\/nature22987","volume":"546","author":"AH Gelebart","year":"2017","unstructured":"Gelebart, A. H. et al. Making waves in a photoactive polymer film. Nature 546, 632\u2013636 (2017).","journal-title":"Nature"},{"key":"1321_CR30","doi-asserted-by":"publisher","first-page":"445","DOI":"10.1126\/science.1201180","volume":"331","author":"S Venkataramani","year":"2011","unstructured":"Venkataramani, S. et al. Magnetic bistability of molecules in homogeneous solution at room temperature. Science 331, 445\u2013448 (2011).","journal-title":"Science"},{"key":"1321_CR31","doi-asserted-by":"publisher","first-page":"621","DOI":"10.1021\/ja00836a025","volume":"97","author":"EV Brown","year":"1975","unstructured":"Brown, E. V. & Granneman, G. R. Cis-trans isomerism in the pyridyl analogs of azobenzene. A kinetic and molecular orbital analysis. J. Am. Chem. Soc. 97, 621\u2013627 (1975).","journal-title":"J. Am. Chem. Soc."},{"key":"1321_CR32","doi-asserted-by":"publisher","first-page":"654","DOI":"10.1016\/j.dyepig.2018.09.006","volume":"160","author":"K Bujak","year":"2019","unstructured":"Bujak, K. et al. Fast dark cis-trans isomerization of azopyridine derivatives in comparison to their azobenzene analogues: experimental and computational study. Dyes Pigm. 160, 654\u2013662 (2019).","journal-title":"Dyes Pigm."},{"key":"1321_CR33","doi-asserted-by":"publisher","first-page":"114979","DOI":"10.1016\/j.jphotochem.2023.114979","volume":"444","author":"J Konieczkowska","year":"2023","unstructured":"Konieczkowska, J. et al. Kinetics of the dark cis-trans isomerization of azobenzene and azo pyridine derivatives in ethanol and chloroform solutions. J. Photochem. Photobiol., A. 444, 114979 (2023).","journal-title":"J. Photochem. Photobiol., A."},{"key":"1321_CR34","doi-asserted-by":"publisher","first-page":"11882","DOI":"10.1039\/D3NJ01769A","volume":"47","author":"SM Martin","year":"2023","unstructured":"Martin, S. M. et al. The doorstop proton: acid-controlled photoisomerization in pyridine-based azo dyes. N. J. Chem. 47, 11882\u201311889 (2023).","journal-title":"N. J. Chem."},{"key":"1321_CR35","doi-asserted-by":"publisher","first-page":"2939","DOI":"10.1021\/acs.macromol.9b00193","volume":"52","author":"H Ren","year":"2019","unstructured":"Ren, H., Qiu, X.-P., Shi, Y., Yang, P. & Winnik, F. M. pH-dependent morphology and photoresponse of azopyridine-terminated poly(N-isopropylacrylamide) nanoparticles in water. Macromolecules 52, 2939\u20132948 (2019).","journal-title":"Macromolecules"},{"key":"1321_CR36","unstructured":"Patrakka, J. Azobenzene photoisomerization in humidity sensing. Master\u2019s thesis (Tampere University, Tampere, 2020)."},{"key":"1321_CR37","doi-asserted-by":"publisher","first-page":"4397","DOI":"10.1039\/C2CC37956B","volume":"49","author":"L Schweighauser","year":"2013","unstructured":"Schweighauser, L. & Wegner, H. A. Cyclotetraazocarbazole \u2013 a multichromic molecule. Chem. Commun. 49, 4397\u20134399 (2013).","journal-title":"Chem. Commun."},{"key":"1321_CR38","doi-asserted-by":"publisher","first-page":"281","DOI":"10.2307\/3570922","volume":"14","author":"M Ottolenghi","year":"1961","unstructured":"Ottolenghi, M. & Stein, G. The radiation chemistry of chloroform. Radiat. Res. 14, 281\u2013290 (1961).","journal-title":"Radiat. Res."},{"key":"1321_CR39","doi-asserted-by":"publisher","first-page":"1777","DOI":"10.1016\/S1001-0742(11)61021-8","volume":"24","author":"J Yu","year":"2012","unstructured":"Yu, J. et al. Conversion characteristics and mechanism analysis of gaseous dichloromethane degraded by a VUV light in different reaction media. J. Environ. Sci. 24, 1777\u20131784 (2012).","journal-title":"J. Environ. Sci."},{"key":"1321_CR40","doi-asserted-by":"publisher","unstructured":"Alder, R. W., Bowman, P. S., Steele, W. R. S. & Winterman, D. R. The remarkable basicity of 1,8-bis(dimethylamino)naphthalene. Chem. Commun. (London). 723\u2013724 https:\/\/doi.org\/10.1039\/C19680000723 (1968).","DOI":"10.1039\/C19680000723"},{"key":"1321_CR41","doi-asserted-by":"publisher","first-page":"4292","DOI":"10.1021\/jo100276m","volume":"75","author":"AB Rudine","year":"2010","unstructured":"Rudine, A. B., Walter, M. G. & Wamser, C. C. Reaction of dichloromethane with pyridine derivatives under ambient conditions. J. Org. Chem. 75, 4292\u20134295 (2010).","journal-title":"J. Org. Chem."},{"key":"1321_CR42","doi-asserted-by":"publisher","first-page":"3371","DOI":"10.1039\/c4ob00230j","volume":"12","author":"L Schweighauser","year":"2014","unstructured":"Schweighauser, L., H\u00e4ussinger, D., Neuburger, M. & Wegner, H. A. Symmetry as a new element to control molecular switches. Org. Biomol. Chem. 12, 3371\u20133379 (2014).","journal-title":"Org. Biomol. Chem."},{"key":"1321_CR43","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1021\/acs.jpca.3c07128","volume":"128","author":"I-A Thongchai","year":"2024","unstructured":"Thongchai, I.-A. et al. Acid violet 3: a base-activated water-soluble photoswitch. J. Phys. Chem. A. 128, 785\u2013791 (2024).","journal-title":"J. Phys. Chem. A."},{"key":"1321_CR44","doi-asserted-by":"publisher","first-page":"4717","DOI":"10.1039\/C5SC00988J","volume":"6","author":"KM Hutchins","year":"2015","unstructured":"Hutchins, K. M., Groeneman, R. H., Reinheimer, E. W., Swenson, D. C. & MacGillivray, L. R. Achieving dynamic behaviour and thermal expansion in the organic solid state via co-crystallization. Chem. Sci. 6, 4717\u20134722 (2015).","journal-title":"Chem. Sci."},{"key":"1321_CR45","doi-asserted-by":"publisher","first-page":"6763","DOI":"10.1021\/jp9021344","volume":"113","author":"J Doki\u0107","year":"2009","unstructured":"Doki\u0107, J. et al. Quantum chemical investigation of thermal cis-to-trans isomerization of azobenzene derivatives: substituent effects, solvent effects, and comparison to experimental data. J. Phys. Chem. A. 113, 6763\u20136773 (2009).","journal-title":"J. Phys. Chem. A."},{"key":"1321_CR46","doi-asserted-by":"publisher","first-page":"4807","DOI":"10.1063\/1.1545679","volume":"118","author":"Y Shao","year":"2003","unstructured":"Shao, Y., Head-Gordon, M. & Krylov, A. I. The spin-flip approach within time-dependent density functional theory: theory and applications to diradicals. J. Chem. Phys. 118, 4807\u20134818 (2003).","journal-title":"J. Chem. Phys."},{"key":"1321_CR47","doi-asserted-by":"publisher","first-page":"4326","DOI":"10.1039\/C9CP06507E","volume":"22","author":"D Casanova","year":"2020","unstructured":"Casanova, D. & Krylov, A. I. Spin-flip methods in quantum chemistry. Phys. Chem. Chem. Phys. 22, 4326\u20134342 (2020).","journal-title":"Phys. Chem. Chem. Phys."},{"key":"1321_CR48","doi-asserted-by":"publisher","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"AD Becke","year":"1988","unstructured":"Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A. 38, 3098 (1988).","journal-title":"Phys. Rev. A."},{"key":"1321_CR49","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"C Lee","year":"1988","unstructured":"Lee, C., Yang, W. & Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B Condens. Matter 37, 785\u2013789 (1988).","journal-title":"Phys. Rev. B Condens. Matter"},{"key":"1321_CR50","doi-asserted-by":"publisher","first-page":"024107","DOI":"10.1063\/1.3676736","volume":"136","author":"Z Li","year":"2012","unstructured":"Li, Z. & Liu, W. Theoretical and numerical assessments of spin-flip time-dependent density functional theory. J. Chem. Phys. 136, 024107 (2012).","journal-title":"J. Chem. Phys."},{"key":"1321_CR51","doi-asserted-by":"publisher","first-page":"13436","DOI":"10.1002\/anie.201506126","volume":"54","author":"L Schweighauser","year":"2015","unstructured":"Schweighauser, L., Strauss, M. A., Bellotto, S. & Wegner, H. A. Attraction or repulsion? London dispersion forces control azobenzene switches. Angew. Chem. Int. Ed. 54, 13436\u201313439 (2015).","journal-title":"Angew. Chem. Int. Ed."},{"key":"1321_CR52","doi-asserted-by":"publisher","first-page":"3234","DOI":"10.1021\/ja038327y","volume":"126","author":"A Cembran","year":"2004","unstructured":"Cembran, A., Bernardi, F., Garavelli, M., Gagliardi, L. & Orlandi, G. On the mechanism of the cis-trans isomerization in the lowest electronic states of azobenzene: S0, S1, and T1. J. Am. Chem. Soc. 126, 3234\u20133243 (2004).","journal-title":"J. Am. Chem. Soc."},{"key":"1321_CR53","doi-asserted-by":"publisher","first-page":"331","DOI":"10.1039\/B614390C","volume":"9","author":"JN Harvey","year":"2007","unstructured":"Harvey, J. N. Understanding the kinetics of spin-forbidden chemical reactions. Phys. Chem. Chem. Phys. 9, 331\u2013343 (2007).","journal-title":"Phys. Chem. Chem. Phys."},{"key":"1321_CR54","doi-asserted-by":"publisher","first-page":"750","DOI":"10.1002\/qua.25124","volume":"116","author":"AO Lykhin","year":"2016","unstructured":"Lykhin, A. O., Kaliakin, D. S., dePolo, G. E., Kuzubov, A. A. & Varganov, S. A. Nonadiabatic transition state theory: application to intersystem crossings in the active sites of metal-sulfur proteins. Int. J. Quantum Chem. 116, 750\u2013761 (2016).","journal-title":"Int. J. Quantum Chem."},{"key":"1321_CR55","doi-asserted-by":"publisher","first-page":"888","DOI":"10.1002\/poc.1538","volume":"22","author":"L Wang","year":"2009","unstructured":"Wang, L., Yi, C., Zou, H., Xu, J. & Xu, W. Theoretical study on the isomerization mechanisms of phenylazopyridine on S0 and S1 states. J. Phys. Org. Chem. 22, 888\u2013896 (2009).","journal-title":"J. Phys. Org. Chem."},{"key":"1321_CR56","doi-asserted-by":"publisher","first-page":"1342","DOI":"10.3390\/ma10121342","volume":"10","author":"J Casellas","year":"2017","unstructured":"Casellas, J., Alcover-Fortuny, G., De Graaf, C. & Reguero, M. Phenylazopyridine as switch in photochemical reactions. A detailed computational description of the mechanism of its photoisomerization. Materials 10, 1342 (2017).","journal-title":"Materials"},{"key":"1321_CR57","doi-asserted-by":"publisher","first-page":"117","DOI":"10.1016\/0301-0104(81)85090-2","volume":"55","author":"S Miertu\u0161","year":"1981","unstructured":"Miertu\u0161, S., Scrocco, E. & Tomasi, J. Electrostatic interaction of a solute with a continuum. A direct utilization of AB initio molecular potentials for the prevision of solvent effects. Chem. Phys. 55, 117\u2013129 (1981).","journal-title":"Chem. Phys."},{"key":"1321_CR58","doi-asserted-by":"publisher","first-page":"9877","DOI":"10.1063\/1.478861","volume":"110","author":"R Cammi","year":"1999","unstructured":"Cammi, R. & Mennucci, B. Linear response theory for the polarizable continuum model. J. Chem. Phys. 110, 9877\u20139886 (1999).","journal-title":"J. Chem. Phys."},{"key":"1321_CR59","doi-asserted-by":"publisher","first-page":"4708","DOI":"10.1063\/1.1394921","volume":"115","author":"M Cossi","year":"2001","unstructured":"Cossi, M. & Barone, V. Time-dependent density functional theory for molecules in liquid solutions. J. Chem. Phys. 115, 4708\u20134717 (2001).","journal-title":"J. Chem. Phys."},{"key":"1321_CR60","doi-asserted-by":"publisher","first-page":"1995","DOI":"10.1021\/jp9716997","volume":"102","author":"V Barone","year":"1998","unstructured":"Barone, V. & Cossi, M. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J. Phys. Chem. A. 102, 1995\u20132001 (1998).","journal-title":"J. Phys. Chem. A."},{"key":"1321_CR61","doi-asserted-by":"publisher","first-page":"4796","DOI":"10.1021\/ja00719a006","volume":"92","author":"WJ Hehre","year":"1970","unstructured":"Hehre, W. J., Ditchfield, R., Radom, L. & Pople, J. A. Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation. J. Am. Chem. Soc. 92, 4796\u20134801 (1970).","journal-title":"J. Am. Chem. Soc."},{"key":"1321_CR62","doi-asserted-by":"publisher","first-page":"2776","DOI":"10.1002\/ejic.201101227","volume":"2012","author":"A Bannwarth","year":"2012","unstructured":"Bannwarth, A. et al. Fe(III) spin-crossover complexes with photoisomerizable ligands: experimental and theoretical studies on the ligand-driven light-induced spin change effect. Eur. J. Inorg. Chem. 2012, 2776\u20132783 (2012).","journal-title":"Eur. J. Inorg. Chem."},{"key":"1321_CR63","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1002\/wcms.81","volume":"2","author":"F Neese","year":"2012","unstructured":"Neese, F. The ORCA program system. WIREs Comput. Mol. Sci. 2, 73\u201378 (2012).","journal-title":"WIREs Comput. Mol. Sci."},{"key":"1321_CR64","doi-asserted-by":"publisher","first-page":"e1327","DOI":"10.1002\/wcms.1327","volume":"8","author":"F Neese","year":"2017","unstructured":"Neese, F. Software update: the ORCA program system, version 4.0. WIREs Comput. Mol. Sci. 8, e1327 (2017).","journal-title":"WIREs Comput. Mol. Sci."},{"key":"1321_CR65","doi-asserted-by":"publisher","first-page":"224108","DOI":"10.1063\/5.0004608","volume":"152","author":"F Neese","year":"2020","unstructured":"Neese, F., Wennmohs, F., Becker, U. & Riplinger, C. The ORCA quantum chemistry program package. J. Chem. Phys. 152, 224108 (2020).","journal-title":"J. Chem. Phys."},{"key":"1321_CR66","doi-asserted-by":"publisher","first-page":"4285","DOI":"10.1039\/b204199p","volume":"4","author":"F Weigend","year":"2002","unstructured":"Weigend, F. A fully direct RI-HF algorithm: implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency. Phys. Chem. Chem. Phys. 4, 4285\u20134291 (2002).","journal-title":"Phys. Chem. Chem. Phys."},{"key":"1321_CR67","doi-asserted-by":"publisher","first-page":"98","DOI":"10.1016\/j.chemphys.2008.10.036","volume":"356","author":"F Neese","year":"2009","unstructured":"Neese, F., Wennmohs, F., Hansen, A. & Becker, U. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A \u2018chain-of-spheres\u2019 algorithm for the Hartree-Fock exchange. Chem. Phys. 356, 98\u2013109 (2009).","journal-title":"Chem. Phys."},{"key":"1321_CR68","doi-asserted-by":"publisher","first-page":"1057","DOI":"10.1039\/b515623h","volume":"8","author":"F Weigend","year":"2006","unstructured":"Weigend, F. Accurate coulomb-fitting basis sets for H to Rn. Phys. Chem. Chem. Phys. 8, 1057\u20131065 (2006).","journal-title":"Phys. Chem. Chem. Phys."},{"key":"1321_CR69","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Y Zhao","year":"2008","unstructured":"Zhao, Y. & Truhlar, D. G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor. Chem. Account. 120, 215\u2013241 (2008).","journal-title":"Theor. Chem. Account."},{"key":"1321_CR70","doi-asserted-by":"publisher","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"F Weigend","year":"2005","unstructured":"Weigend, F. & Ahlrichs, R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy. Phys. Chem. Chem. Phys. 7, 3297\u20133305 (2005).","journal-title":"Phys. Chem. Chem. Phys."},{"key":"1321_CR71","doi-asserted-by":"publisher","first-page":"1961","DOI":"10.1080\/00268976.2015.1025114","volume":"113","author":"D Bykov","year":"2015","unstructured":"Bykov, D. et al. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations. Mol. Phys. 113, 1961\u20131977 (2015).","journal-title":"Mol. Phys."},{"key":"1321_CR72","doi-asserted-by":"publisher","first-page":"291","DOI":"10.1016\/S0009-2614(99)01149-5","volume":"314","author":"S Hirata","year":"1999","unstructured":"Hirata, S. & Head-Gordon, M. Time-dependent density functional theory within the Tamm-Dancoff approximation. Chem. Phys. Lett. 314, 291\u2013299 (1999).","journal-title":"Chem. Phys. Lett."},{"key":"1321_CR73","doi-asserted-by":"publisher","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"S Grimme","year":"2010","unstructured":"Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 132, 154104 (2010).","journal-title":"J. Chem. Phys."},{"key":"1321_CR74","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","author":"S Grimme","year":"2011","unstructured":"Grimme, S., Ehrlich, S. & Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32, 1456\u20131465 (2011).","journal-title":"J. Comput. Chem."},{"key":"1321_CR75","unstructured":"Chemcraft - graphical software for visualization of quantum chemistry computations. Version 1.8, build 682."}],"container-title":["Communications Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s42004-024-01321-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s42004-024-01321-0","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s42004-024-01321-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T09:04:16Z","timestamp":1730451856000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s42004-024-01321-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11,1]]},"references-count":75,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2024,12]]}},"alternative-id":["1321"],"URL":"https:\/\/doi.org\/10.1038\/s42004-024-01321-0","relation":{},"ISSN":["2399-3669"],"issn-type":[{"value":"2399-3669","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,11,1]]},"assertion":[{"value":"21 June 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"3 October 2024","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"1 November 2024","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"250"}}