{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,17]],"date-time":"2026-01-17T04:21:35Z","timestamp":1768623695656,"version":"3.49.0"},"reference-count":61,"publisher":"Wiley","issue":"17","license":[{"start":{"date-parts":[[2015,4,23]],"date-time":"2015-04-23T00:00:00Z","timestamp":1429747200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2015,6,30]]},"abstract":"<jats:p>The electronic, bonding, and photophysical properties of one\u2010dimensional [CuCN]<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic> (<jats:italic>n<\/jats:italic>\u2009=\u20091\u201310) chains, 2\u2010D [CuCN]<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic> (<jats:italic>n<\/jats:italic>\u2009=\u20092\u201310) nanorings, and 3\u2010D [Cu<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic>(CN)<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic>]<jats:italic><jats:sub>m<\/jats:sub><\/jats:italic> (<jats:italic>n<\/jats:italic>\u2009=\u20094, <jats:italic>m<\/jats:italic>\u2009=\u20092, 3; <jats:italic>n<\/jats:italic>\u2009=\u200910, <jats:italic>m<\/jats:italic>\u2009=\u20092) tubes are investigated by means of a multitude of computational methodologies using density functional theory (DFT) and time\u2010dependent\u2010density\u2010functional theory (TD\u2010DFT) methods. The calculations revealed that the 2\u2010D [CuCN]<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic> (<jats:italic>n<\/jats:italic>\u2009=\u20092\u201310) nanorings are more stable than the respective 1\u2010D [CuCN]<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic> (<jats:italic>n<\/jats:italic>\u2009=\u20092\u201310) linear chains. The 2\u2010D [CuCN]<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic> (<jats:italic>n<\/jats:italic>\u2009=\u20092\u201310) nanorings are predicted to form 3\u2010D [Cu<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic>(CN)<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic>]<jats:italic><jats:sub>m<\/jats:sub><\/jats:italic> (<jats:italic>n<\/jats:italic>\u2009=\u20094, <jats:italic>m<\/jats:italic>\u2009=\u20092, 3; <jats:italic>n<\/jats:italic>\u2009=\u200910, <jats:italic>m<\/jats:italic>\u2009=\u20092) tubes supported by weak stacking interactions, which are clearly visualized as broad regions in real space by the 3D plots of the reduced density gradient. The bonding mechanism in the 1\u2010D [CuCN]<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic> (<jats:italic>n<\/jats:italic>\u2009=\u20091\u201310) chains, 2\u2010D [CuCN]<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic> (<jats:italic>n<\/jats:italic>\u2009=\u20092\u201310) nanorings, and 3\u2010D [Cu<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic>(CN)<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic>]<jats:italic><jats:sub>m<\/jats:sub><\/jats:italic> (<jats:italic>n<\/jats:italic>\u2009=\u20094, <jats:italic>m<\/jats:italic>\u2009=\u20092, 3; <jats:italic>n<\/jats:italic>\u2009=\u200910, <jats:italic>m<\/jats:italic>\u2009=\u20092) tubes are easily recognized by a multitude of electronic structure calculation approaches. Particular emphasis was given on the photophysical properties (absorption and emission spectra) of the [CuCN]<jats:italic><jats:sub>n<\/jats:sub><\/jats:italic> chains, nanorings, and tubes which were simulated by TD\u2010DFT calculations. The absorption and emission bands in the simulated TD\u2010DFT absorption and emission spectra have thoroughly been analyzed and assignments of the contributing principal electronic transitions associated to individual excitations have been made. \u00a9 2015 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.23932","type":"journal-article","created":{"date-parts":[[2015,4,24]],"date-time":"2015-04-24T05:15:36Z","timestamp":1429852536000},"page":"1334-1347","source":"Crossref","is-referenced-by-count":4,"title":["Electronic, bonding, and optical properties of 1d [<scp>C<\/scp>u<scp>CN<\/scp>]<i><sub>n<\/sub><\/i> (<i>n<\/i>\u2009=\u20091\u201310) chains, 2d [<scp>C<\/scp>u<scp>CN<\/scp>]<i><sub>n<\/sub><\/i> (<i>n<\/i>\u2009=\u20092\u201310) nanorings, and 3d [<scp>C<\/scp>u<i><sub>n<\/sub><\/i>(<scp>CN<\/scp>)<i><sub>n<\/sub><\/i>]<i><sub>m<\/sub><\/i> (<i>n<\/i>\u2009=\u20094, <i>m<\/i>\u2009=\u20092, 3; <i>n<\/i>\u2009=\u200910, <i>m<\/i>\u2009=\u20092) tubes studied by DFT\/TD\u2010DFT methods"],"prefix":"10.1002","volume":"36","author":[{"given":"Athanassios C.","family":"Tsipis","sequence":"first","affiliation":[{"name":"Department of Chemistry Laboratory of Inorganic and General Chemistry University of Ioannina 451 10 Ioannina Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alexandros V.","family":"Stalikas","sequence":"additional","affiliation":[{"name":"Department of Chemistry Laboratory of Inorganic and General Chemistry University of Ioannina 451 10 Ioannina Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2015,4,23]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja0122492"},{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja983253p"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja9702024"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm00033a017"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.480516"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp1013708"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic034120u"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2749504"},{"key":"e_1_2_7_9_1","doi-asserted-by":"crossref","first-page":"154324","DOI":"10.1063\/1.2784393","volume":"127","author":"Ankan P.","year":"2007","journal-title":"J. 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