Pushkarevsky, Nikolay A.Nikolay A.PushkarevskySmolentsev, Anton I.Anton I.SmolentsevWang, HuiHuiWangShishova, Valeriya E.Valeriya E.ShishovaChulanova, Elena A.Elena A.ChulanovaWei, QiaoyuQiaoyuWeiBalmohammadi, YaserYaserBalmohammadiRadiush, Ekaterina A.Ekaterina A.RadiushGrabowsky, SimonSimonGrabowsky0000-0002-3377-9474Beckmann, JensJensBeckmannWoollins, J. DerekJ. DerekWoollinsSemenov, Nikolay A.Nikolay A.SemenovZibarev, Andrey V.Andrey V.Zibarev2025-02-192025-02-192024-06-03https://boris-portal.unibe.ch/handle/20.500.12422/205140One-dimensional coordination polymers [1·2]∞ (two polymorphs) and [12·2]∞ were obtained by cocrystallization of 3,4-dicyano-1,2,5-telluradiazole (1) and N,N,N′,N′-tetramethylethane-1,2-diamine (2). In the presence of Solv (C6H6, C5H5N, or C4H4S), differently colored, depending on the conditions, {[12·2]·Solv}∞ clathrates were isolated: products synthesized in the light were green, whereas those synthesized in the dark were yellow. In {[12·2]·Solv}∞, the Solv molecules occupy cavities formed by methyl groups of 2. With pyridazine, the 1·(1,2-C4H4N2)2 discrete complex was synthesized, and no clathrates/complexes were observed with pyrazine (1,4-C4H4N2) and pyrrole (C4H5N). In the compounds, 2 connects two 1 or 12 by Te···N chalcogen bonding (ChB), which is decisive for their formation according to quantum theory of atoms in molecules (QTAIM), NBO, and Hirshfeld surface analyses. The ChB features orbital contribution/polarization. The second-order perturbation energies are structure-dependent, and those for {[12·2]·Solv}∞ are slightly higher than those for [1·2]∞ and [12·2]∞. Time-dependent density functional theory (TD-DFT) calculations on the X-ray diffraction (XRD) unit cells of green {[12·2]·Solv}∞ do not reproduce their longest-wavelength absorption, which might indicate minor light-induced side products.en500 - Science::540 - Chemistryarticle10.48620/8542110.1021/acs.cgd.4c00475