20.500.12556/DiRROS-23553 Charge density study of two-electron four-center bonding in a dimer of tetracyanoethylene radical anions as a benchmark for two-electron multicenter bonding The dimer of the tetracyanoethylene (TCNE) radical anions represents the simplest and the best studied case of two-electron multicenter covalent bonding (2e/mc or pancake bonding). The model compound, N-methylpyridinium salt of TCNE•–, is diamagnetic, meaning that the electrons in two contiguous radicals are paired and occupy a HOMO orbital which spans two TCNE•– radicals. Charge density in this system is studied as a benchmark for comparison of charge densities in other pancake-bonded radical systems. Two electrons from two contiguous radicals indeed form a bonding electron pair, which is distributed between two central ethylene groups in the dimer, i.e., between four carbon atoms. The topology of electron density reveals two bond critical points between the central ethylene groups in the dimer, with maximum electron density of 0.185 e Å–3; the corresponding theoretical value is 0.118 e Å–3. tetracianoetilen kemijske vezi true false true ACS Publications ZDA Angleški jezik Slovenski jezik © 2024 American Chemical Society Neznano 2025-09-09 09:37:40 2025-09-09 09:37:40 2025-10-24 03:54:33 0000-00-00 00:00:00 2024 0 0 str. 6187-6195 iss. 15 Vol. 24 Aug. 2024 0000-00-00 Zaloznikova Objavljeno NiDoloceno 2024-03-06 2024-07-09 2024-07-22 54 1528-7483 10.1021/acs.cgd.4c00342 203177731 RAZ_Virant_Miha_2024.pdf RAZ_Virant_Miha_2024.pdf 1 D21EB418FDC4ECC72B8A4DCD9D4588A1 ca102095c1de33448e3e3d1e3beaf6a753b3e989c7e3330eb443732307afe771 7a9a39a5-8d50-11f0-9bb7-001a4af901a5 https://dirros.openscience.si/Dokument.php?lang=slv&id=34844 Institut Jožef Stefan 0 0 0