10.1021/acs.organomet.5b00447.s003 Parvej Alam Parvej Alam Gurpreet Kaur Gurpreet Kaur Amrit Sarmah Amrit Sarmah Ram Kinkar Roy Ram Kinkar Roy Angshuman Roy Choudhury Angshuman Roy Choudhury Inamur Rahaman Laskar Inamur Rahaman Laskar Highly Selective Detection of H<sup>+</sup> and OH<sup>–</sup> with a Single-Emissive Iridium(III) Complex: A Mild Approach to Conversion of Non-AIEE to AIEE Complex American Chemical Society 2015 Conversion aspect ligand octahedral OH Mild mode detection Complex acid Detection Selective acidic 2ppy ability emissive ComplexA presence amine Approach medium DFT emission Iridium hydroxide ion iridium 1. nM calculation difluoro AIE rotor mechanism nonchelating AIEE Ir 2015-09-28 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Highly_Selective_Detection_of_H_sup_sup_and_OH_sup_sup_with_a_Single_Emissive_Iridium_III_Complex_A_Mild_Approach_to_Conversion_of_Non_AIEE_to_AIEE_Complex/2127742 A greenish-blue emissive bis-cyclometalated iridium­(III) complex with octahedral geometry was synthesized in a convenient route where a bulky substituted ligand, <i>N</i><sup>1</sup><b>-</b>tritylethane-1,2-diamine ligand (trityl-based rotating unit) (<b>L</b><sub><b>1</b></sub>), was coordinated to iridium­(III) in nonchelating mode, [Ir­(F<sub>2</sub>ppy)<sub>2</sub>(L<sub>1</sub>)­(Cl)], [F<sub>2</sub>ppy = 2-(2′,4′-difluoro)­phenylpyridine; <b>L</b><sub><b>1</b></sub> = <i>N</i><sup>1</sup>-tritylethane-1,2-diamine], <b>1</b>. The purpose of introducing a rotor in <b>1</b> was anticipated to initiate aggregation-induced emission (AIE) activity in it. The presence of a secondary amine in <b>L</b><sub><b>1</b></sub> has attributed to <b>1</b> the ability to sense acids. The mechanism of this change in <b>1</b> under acidic medium was explored. A bright yellow emissive complex was formed on exposing <b>1</b> to hydroxide ion, which was isolated, characterized, and identified as a new aggregation-induced enhanced emission (AIEE) active complex. The detection limit of hydroxide ion was determined to 126 nM. Ground- and excited-state properties of <b>1</b> were investigated using DFT- and TD-DFT-based calculations, and several important aspects of the experimental facts were validated.