{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,28]],"date-time":"2025-09-28T12:33:49Z","timestamp":1759062829719},"reference-count":22,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3325,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,8]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The molecular structures of the H\u2010chromophore of the indigoid dyes and five other isomers are studied by <jats:italic>ab initio<\/jats:italic> MP2\/6\u201031 + G*\/\/HF\/6\u201031 + G* method. The bond angles are affected by the \u03c0\u2010electron conjugation. The molecular structures of the H\u2010chromophores and indigoid dyes indicate that the benzene rings and the five\u2010membered rings are structurally important. The absorption maxima of the H\u2010chromophores are successfully calculated by CI\u2010singles\u2010MP2\/6\u201031 + G* theory for the first time and correspond to the HOMO, LUMO transition. All these transitions are the \u03c0\u2010\u03c0* transitions. Like the indigoid dyes, trans isomers have the bathochromic shifts of the absorption maxima, and the bathochromic shifts are found with the best donor group of \uf8ffNH. From these calculations, the absorption maxima of some indigoid dyes can be explained by their H\u2010chromophores qualitatively. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160804","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T08:40:29Z","timestamp":1104655229000},"page":"945-950","source":"Crossref","is-referenced-by-count":3,"title":["The molecular structures and the absorption maxima of the H\u2010chromophores of the indigoid dyes"],"prefix":"10.1002","volume":"16","author":[{"given":"P. C.","family":"Chen","sequence":"first","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","unstructured":"H.Von Eller Bull. Soc. Chim. 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