التفاصيل البيبلوغرافية
| العنوان: |
Linear Multiselenium Interactions in Dicationic Oligomers of 1,5‐(Diselena)canes: Behavior of Semc σ(mcc‐nee) (6≤mc≤16) Elucidated with QTAIM Dual Functional Analysis |
| المؤلفون: |
Dr. Satoko Hayashi, Taro Nishide, Kengo Nagata, Prof. Waro Nakanishi |
| المصدر: |
ChemistryOpen, Vol 10, Iss 7, Pp 656-665 (2021) |
| بيانات النشر: |
Wiley-VCH, 2021. |
| سنة النشر: |
2021 |
| المجموعة: |
LCC:Chemistry |
| مصطلحات موضوعية: |
ab initio calculations, natural bond orbital analysis, nonbonded interactions, QTAIM, selenides, Chemistry, QD1-999 |
| الوصف: |
Abstract The intrinsic dynamic and static nature mc center‐ne electron interactions of the σ‐type σ(mcc‐nee) were elucidated for the Se‐Se interactions in dicationic oligomers of Se(CH2CH2CH2)2Se (1 (Se, Se)) [n2+ (Se, Se): n=1–8], especially for mc≥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 (Cii) 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 (weak covalent), respectively, which supply the starting points of the investigations. The asterisk emphasizes the existence of a bond critical point on the interaction. All Se‐*‐Se in 32+ are classified by the regular closed shell (r‐CS) interactions and characterized as CT‐MC (molecular complex formation through CT), which are denoted as r‐CS/CT‐MC, except for the central interaction, of which nature is r‐CS/CT‐TBP. Most interactions in 42+–82+ are r‐CS/t‐HBwc (typical‐HB with covalency) but some are pure‐CS/t‐HBnc (t‐HB with no covalency). The linear Se2n2+ interactions in 22+–82+ seem close to those without any limitations, since the nature of Se‐*‐Se inside and outside of (CH2CH2CH2)2 are very similar with each other. The linear Se2n2+ interactions in 32+–82+ are shown to be analyzed as σ(mcc‐nee: 6≤mc≤16), not by the accumulated σ(3c–4e). |
| نوع الوثيقة: |
article |
| وصف الملف: |
electronic resource |
| اللغة: |
English |
| تدمد: |
2191-1363 |
| Relation: |
https://doaj.org/toc/2191-1363 |
| DOI: |
10.1002/open.202100017 |
| URL الوصول: |
https://doaj.org/article/5944007fba5446c28e53fb5952a25a7a |
| رقم الانضمام: |
edsdoj.5944007fba5446c28e53fb5952a25a7a |
| قاعدة البيانات: |
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