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The X\u2010ray crystal structures of six complexes have also been determined. These complexes displayed intense bluish green to yellow phosphorescence at room temperature in dichloromethane solution. The photophysical and electrochemical properties of these complexes had been investigated. To elucidate the electronic structures and transitions of these complexes, DFT and TD\u2010DFT calculations have been performed, which revealed that the lowest\u2010energy electronic transition associated with these complexes originates from a mixture of MLCT [d\u03c0(Re)\u2192\u03c0*(N^N)] and LLCT [\u03c0(CNBR<jats:sub>3<\/jats:sub>)\u2192\u03c0*(N^N)] transitions.<\/jats:p>","DOI":"10.1002\/chem.201405291","type":"journal-article","created":{"date-parts":[[2014,12,11]],"date-time":"2014-12-11T13:30:36Z","timestamp":1418304636000},"page":"2603-2612","source":"Crossref","is-referenced-by-count":42,"title":["Strongly Phosphorescent Neutral Rhenium(I) Isocyanoborato Complexes: Synthesis, Characterization, and Photophysical, Electrochemical, and Computational Studies"],"prefix":"10.1002","volume":"21","author":[{"given":"Wing\u2010Kin","family":"Chu","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xi\u2010Guang","family":"Wei","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shek\u2010Man","family":"Yiu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chi\u2010Chiu","family":"Ko","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kai\u2010Chung","family":"Lau","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2014,12,11]]},"reference":[{"key":"e_1_2_6_1_2","unstructured":"\u00a0"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.200400284"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1039\/b415711g"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200600618"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200601272"},{"key":"e_1_2_6_6_2","volume-title":"Highly Efficient OLEDs with Phosphorescent Materials","year":"2008"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1039\/b804434c"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.200803537"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja106579d"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2011.03.008"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201306133"},{"key":"e_1_2_6_12_2","unstructured":"\u00a0"},{"key":"e_1_2_6_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00811a008"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1039\/dt9910000849"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00071a036"},{"key":"e_1_2_6_16_2","doi-asserted-by":"publisher","DOI":"10.1039\/a607058b"},{"key":"e_1_2_6_17_2","doi-asserted-by":"publisher","DOI":"10.1039\/b415079a"},{"key":"e_1_2_6_18_2","first-page":"1","volume":"29","author":"Kumar A.","year":"2010","journal-title":"Top. 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