2022
DOI: 10.1002/poc.4349
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The effects of heteroatom substituents on structure, stability, and electronic properties of remote N‐heterocyclic germylenes (rNHGes), at DFT

Abstract: In this theoretical research, we have investigated the substituent effect of singlet (s) and triplet (t) rNHGes with the fused various aromatic rings, at (U)B3LYP/AUG‐cc‐pVTZ and (U)M06‐2X/AUG‐cc‐pVTZ. All singlet and triplet rNHGes appear as minima and every singlet germylene displays more thermodynamic stability and more kinetic stability than its corresponding triplet state. Regarding to the relationship among germylenic center (—:GeC— moiety) and the substituted NH, PH, O, and S—heteroatoms, the order of t… Show more

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