62842 2023 eng 99 117 1 71 article Wiley Malden, Mass. Chinese Chemical Society 1 -- -- -- The polymethine concept is known to rationalize a plethora of spectroscopic issues, thus finding wide applications in modern color theory. This approach was questioned by the arguments in the relevant “dye” literature. Based on the critical analysis of these arguments, the errors are clarified and the superiority of the polymethine concept above other attempts to qualitatively explain color and constitution relationships is exemplified at relevant dye molecules absorbing in the visible and near‐infrared spectral region. The classical chromophore theory, topological approaches, different‐level semiempirical techniques, and DFT/ab initio methods are comparatively analyzed to interpret the optical effects of structural modifications in conjugated compounds regarded as polymethine derivatives. Journal of the chinese chemical society 2192-6549 10.1002/jccs.202300346 true {"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,2,14]],"date-time":"2024-02-14T01:09:42Z","timestamp":1707872982278},"reference-count":72,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2023,12,6]],"date-time":"2023-12-06T00:00:00Z","timestamp":1701820800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Chinese Chemical Soc"],"published-print":{"date-parts":[[2024,1]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The polymethine concept is known to rationalize a plethora of spectroscopic issues, thus finding wide applications in modern color theory. This approach was questioned by the arguments in the relevant \u201cdye\u201d literature. Based on the critical analysis of these arguments, the errors are clarified and the superiority of the polymethine concept above other attempts to qualitatively explain color and constitution relationships is exemplified at relevant dye molecules absorbing in the visible and near\u2010infrared spectral region. The classical chromophore theory, topological approaches, different\u2010level semiempirical techniques, and DFT\/ab initio methods are comparatively analyzed to interpret the optical effects of structural modifications in conjugated compounds regarded as polymethine derivatives.<\/jats:p>","DOI":"10.1002\/jccs.202300346","type":"journal-article","created":{"date-parts":[[2023,12,6]],"date-time":"2023-12-06T17:28:29Z","timestamp":1701883709000},"page":"99-117","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["The polymethine nature of Vis\/<scp>NIR<\/scp> chromophores"],"prefix":"10.1002","volume":"71","author":[{"given":"Siegfried","family":"D\u00e4hne","sequence":"first","affiliation":[{"name":"Federal Institute for Materials Research and Testing Berlin Germany"}]},{"given":"Kada","family":"Yesudas","sequence":"additional","affiliation":[{"name":"Inorganic &amp; Physical Chemistry Division CSIR Indian Institute of Chemical Technology Hyderabad India"}]},{"ORCID":"http:\/\/orcid.org\/0000-0001-8299-7120","authenticated-orcid":false,"given":"Marina","family":"Dekhtyar","sequence":"additional","affiliation":[{"name":"Institute of Organic Chemistry National Academy of Sciences of Ukraine Kiev Ukraine"}]}],"member":"311","published-online":{"date-parts":[[2023,12,6]]},"reference":[{"key":"e_1_2_5_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/poc.1684"},{"key":"e_1_2_5_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/prac.19261120101"},{"key":"e_1_2_5_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/zfch.19650051202"},{"key":"e_1_2_5_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/bbpc.19660700603"},{"key":"e_1_2_5_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.196609841"},{"key":"e_1_2_5_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(75)85124-6"},{"key":"e_1_2_5_8_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF00549699"},{"key":"e_1_2_5_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/prac.19763180512"},{"key":"e_1_2_5_10_1","first-page":"217","volume":"92","author":"Fabian J.","year":"1983","journal-title":"J. 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