Linear Multiselenium Interactions in Dicationic Oligomers of 1,5-(Diselena)canes: Behavior of Se_mc σ(m_c c-n_e e) (6≤m_c ≤16) Elucidated with QTAIM Dual Functional Analysis.

ABSTRACT: The intrinsic dynamic and static nature m_c center-n_e electron interactions of the σ-type σ(m_c c-n_e e) were elucidated for the Se-Se interactions in dicationic oligomers of Se(CH₂ CH₂ CH₂ )₂ Se (1 (Se, Se)) [n²⁺ (Se, Se): n=1-8], especially for m_c ≥6, where n²⁺ (Se, Se: n=1-8) are abbreviated by n²⁺ (n=1-8), respectively. QTAIM dual functional analysis (QTAIM-DFA) was applied to the interactions. Perturbed structures generated using coordinates derived from the compliance constants (C_ii ) were employed for QTAIM-DFA. Each Se-*-Se in 1²⁺ and 2²⁺ has the nature of CT-TBP (trigonal bipyramidal adduct formation through CT) and Cov-w

SUBMITTER: Hayashi S 

PROVIDER: S-EPMC8248919 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature