Alkali-metal-supported bismuth polyhedra - principles and theoretical studies
We have quantum chemically investigated the structure, stability, and bonding mechanism in highly aggregated alkali-metal salts of bismuthanediide anions [RBi]2- using relativistic density functional theory (DFT, at ZORA-BP86/TZ2P) in combination with a quantitative energy decomposition analysis (ED...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
25 May 2011
|
| In: |
Inorganic chemistry
Year: 2011, Volume: 50, Issue: 12, Pages: 5755-5762 |
| ISSN: | 1520-510X |
| DOI: | 10.1021/ic200596c |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/ic200596c
|
| Author Notes: | Kirill Yu. Monakhov, Gerald Linti, Lando P. Wolters, and F. Matthias Bickelhaupt |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1815944366 | ||
| 003 | DE-627 | ||
| 005 | 20230710121034.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 220907s2011 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1021/ic200596c |2 doi | |
| 035 | |a (DE-627)1815944366 | ||
| 035 | |a (DE-599)KXP1815944366 | ||
| 035 | |a (OCoLC)1389792179 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Monakhov, Kirill |e VerfasserIn |0 (DE-588)141872454 |0 (DE-627)632458046 |0 (DE-576)326588833 |4 aut | |
| 245 | 1 | 0 | |a Alkali-metal-supported bismuth polyhedra - principles and theoretical studies |c Kirill Yu. Monakhov, Gerald Linti, Lando P. Wolters, and F. Matthias Bickelhaupt |
| 264 | 1 | |c 25 May 2011 | |
| 300 | |a 8 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 07.09.2022 | ||
| 520 | |a We have quantum chemically investigated the structure, stability, and bonding mechanism in highly aggregated alkali-metal salts of bismuthanediide anions [RBi]2- using relativistic density functional theory (DFT, at ZORA-BP86/TZ2P) in combination with a quantitative energy decomposition analysis (EDA). Our model systems are alkali-metal-supported bismuth polyhedra [(RBi)nM2n-4]4- with unique interpenetrating shells of a bismuth polyhedron and an alkali-metal superpolyhedron. Furthermore, we have analyzed the trianionic inclusion complexes [M′{(RBi)nM2n-4}]3- involving an additional endohedral alkali-metal ion M′. The main objective is to assist the further development of synthetic approaches toward this class of compounds. Our analyses led to electron-counting rules relating, for example, the number of bonding orbitals (Nbond) of the cage molecules [(RBi)nM2n+Q]Q to the number of bismuth atoms (nBi), alkali-metal atoms (nM), and net charge Q as Nbond = nBi + nM - Q (R = one-electron donor ligand; M = alkali metal; n = 4-12; Q = −4, −6, −8). Finally, on the basis of our findings, we predict the next members in the 5-fold symmetrical row of alkali-metallobismaspheres with a macroicosahedral arrangement. | ||
| 700 | 1 | |a Linti, Gerald W. |d 1962- |e VerfasserIn |0 (DE-588)142637114 |0 (DE-627)704275910 |0 (DE-576)332530159 |4 aut | |
| 700 | 1 | |a Wolters, Lando P. |e VerfasserIn |4 aut | |
| 700 | 1 | |a Bickelhaupt, F. Matthias |e VerfasserIn |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Inorganic chemistry |d Washington, DC : American Chemical Society, 1962 |g 50(2011), 12, Seite 5755-5762 |h Online-Ressource |w (DE-627)301510911 |w (DE-600)1484438-2 |w (DE-576)090854942 |x 1520-510X |7 nnas |a Alkali-metal-supported bismuth polyhedra - principles and theoretical studies |
| 773 | 1 | 8 | |g volume:50 |g year:2011 |g number:12 |g pages:5755-5762 |g extent:8 |a Alkali-metal-supported bismuth polyhedra - principles and theoretical studies |
| 856 | 4 | 0 | |u https://doi.org/10.1021/ic200596c |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20220907 | ||
| 993 | |a Article | ||
| 994 | |a 2011 | ||
| 998 | |g 142637114 |a Linti, Gerald W. |m 142637114:Linti, Gerald W. |d 120000 |d 120200 |e 120000PL142637114 |e 120200PL142637114 |k 0/120000/ |k 1/120000/120200/ |p 2 | ||
| 998 | |g 141872454 |a Monakhov, Kirill |m 141872454:Monakhov, Kirill |p 1 |x j | ||
| 999 | |a KXP-PPN1815944366 |e 4185243901 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"name":{"displayForm":["Kirill Yu. Monakhov, Gerald Linti, Lando P. Wolters, and F. Matthias Bickelhaupt"]},"id":{"doi":["10.1021/ic200596c"],"eki":["1815944366"]},"origin":[{"dateIssuedKey":"2011","dateIssuedDisp":"25 May 2011"}],"relHost":[{"title":[{"title_sort":"Inorganic chemistry","title":"Inorganic chemistry"}],"part":{"issue":"12","pages":"5755-5762","year":"2011","extent":"8","volume":"50","text":"50(2011), 12, Seite 5755-5762"},"pubHistory":["1.1962 -"],"recId":"301510911","corporate":[{"roleDisplay":"Herausgebendes Organ","display":"American Chemical Society","role":"isb"}],"language":["eng"],"type":{"bibl":"periodical","media":"Online-Ressource"},"disp":"Alkali-metal-supported bismuth polyhedra - principles and theoretical studiesInorganic chemistry","note":["Gesehen am 22.03.23"],"id":{"eki":["301510911"],"zdb":["1484438-2"],"issn":["1520-510X"]},"origin":[{"publisher":"American Chemical Society","dateIssuedKey":"1962","dateIssuedDisp":"1962-","publisherPlace":"Washington, DC"}],"name":{"displayForm":["American Chemical Society"]},"physDesc":[{"extent":"Online-Ressource"}]}],"physDesc":[{"extent":"8 S."}],"person":[{"role":"aut","display":"Monakhov, Kirill","roleDisplay":"VerfasserIn","given":"Kirill","family":"Monakhov"},{"family":"Linti","given":"Gerald W.","display":"Linti, Gerald W.","roleDisplay":"VerfasserIn","role":"aut"},{"role":"aut","roleDisplay":"VerfasserIn","display":"Wolters, Lando P.","given":"Lando P.","family":"Wolters"},{"family":"Bickelhaupt","given":"F. Matthias","roleDisplay":"VerfasserIn","display":"Bickelhaupt, F. Matthias","role":"aut"}],"title":[{"title":"Alkali-metal-supported bismuth polyhedra - principles and theoretical studies","title_sort":"Alkali-metal-supported bismuth polyhedra - principles and theoretical studies"}],"language":["eng"],"recId":"1815944366","note":["Gesehen am 07.09.2022"],"type":{"media":"Online-Ressource","bibl":"article-journal"}} | ||
| SRT | |a MONAKHOVKIALKALIMETA2520 | ||