How or not to calculate Ni(II) Werner-type complexes: evaluation of quantum chemical methods
Different semi-empirical methods (PM3(tm), AM1*, and PM6) that have parameters for Ni were evaluated for structural and energy calculations in comparison with DFT calculations (B3LYP/LANL2DZp) and X-ray structures. The reported crystal structure for K4[Ni(nta)2)] · 4H2O (nta = nitrilotriacetate, mon...
Gespeichert in:
| Hauptverfasser: | , , , , , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
2011
|
| In: |
Journal of coordination chemistry
Year: 2011, Jahrgang: 64, Heft: 1, Pages: 18-29 |
| ISSN: | 1029-0389 |
| DOI: | 10.1080/00958972.2010.538390 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1080/00958972.2010.538390
|
| Verfasserangaben: | Markus Walther, Basam M. Alzubi, Ralph Puchta, Gerald Linti, Roland Meier & Rudi Van Eldik |
MARC
| LEADER | 00000caa a22000002c 4500 | ||
|---|---|---|---|
| 001 | 1820813401 | ||
| 003 | DE-627 | ||
| 005 | 20230710103142.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 221107s2011 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1080/00958972.2010.538390 |2 doi | |
| 035 | |a (DE-627)1820813401 | ||
| 035 | |a (DE-599)KXP1820813401 | ||
| 035 | |a (OCoLC)1389754503 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Walther, Markus |e VerfasserIn |0 (DE-588)1197092919 |0 (DE-627)1678926558 |4 aut | |
| 245 | 1 | 0 | |a How or not to calculate Ni(II) Werner-type complexes |b evaluation of quantum chemical methods |c Markus Walther, Basam M. Alzubi, Ralph Puchta, Gerald Linti, Roland Meier & Rudi Van Eldik |
| 264 | 1 | |c 2011 | |
| 300 | |a 12 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Online veröffentlicht: 07 Dec 2010 | ||
| 500 | |a Gesehen am 07.11.2022 | ||
| 520 | |a Different semi-empirical methods (PM3(tm), AM1*, and PM6) that have parameters for Ni were evaluated for structural and energy calculations in comparison with DFT calculations (B3LYP/LANL2DZp) and X-ray structures. The reported crystal structure for K4[Ni(nta)2)] · 4H2O (nta = nitrilotriacetate, monoclinic space group P21/n (No. 14), a = 10.024(2) Å, b = 10.838(2) Å, c = 10.631(2) Å, β = 96.46(3)°, V = 1147.6(4) Å3, Z = 2) and the published X-ray structures for (2S,3S)-1,4-dimethoxy-2,3-bis[(salicylidene)amino]-butanenickel(II) and amine(salicylaldehyde thiosemicarbazonato)nickel(II), [Ni(AST)NH3], were used for structural evaluation. The performance of the methods was also tested for typical ligand-substitution reactions at Ni(II) centers involving displacement of NH3 by L (L = PH3, AsH3, SbH3, H2O, H2S, H2Se, H2Te) in [Ni(NH3)3NH3]2+ and [Ni(AST)NH3]. Whereas PM6 performed well for the evaluation of the structural data, AM1* was found to reproduce the energies in an excellent way. | ||
| 650 | 4 | |a DFT | |
| 650 | 4 | |a Ni(II) complexes | |
| 650 | 4 | |a Nitrilotriacetate | |
| 650 | 4 | |a Semi-empirical methods | |
| 700 | 1 | |a Alzubi, Basam M. |e VerfasserIn |4 aut | |
| 700 | 1 | |a Puchta, Ralph |e VerfasserIn |4 aut | |
| 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 Meier, Roland |e VerfasserIn |4 aut | |
| 700 | 1 | |a Van Eldik, Rudi |e VerfasserIn |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Journal of coordination chemistry |d London [u.a.] : Taylor & Francis, 1971 |g 64(2011), 1, Seite 18-29 |h Online-Ressource |w (DE-627)326179070 |w (DE-600)2041175-3 |w (DE-576)099426706 |x 1029-0389 |7 nnas |a How or not to calculate Ni(II) Werner-type complexes evaluation of quantum chemical methods |
| 773 | 1 | 8 | |g volume:64 |g year:2011 |g number:1 |g pages:18-29 |g extent:12 |a How or not to calculate Ni(II) Werner-type complexes evaluation of quantum chemical methods |
| 856 | 4 | 0 | |u https://doi.org/10.1080/00958972.2010.538390 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20221107 | ||
| 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 4 | ||
| 999 | |a KXP-PPN1820813401 |e 4207087451 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"name":{"displayForm":["Markus Walther, Basam M. Alzubi, Ralph Puchta, Gerald Linti, Roland Meier & Rudi Van Eldik"]},"origin":[{"dateIssuedDisp":"2011","dateIssuedKey":"2011"}],"id":{"eki":["1820813401"],"doi":["10.1080/00958972.2010.538390"]},"physDesc":[{"extent":"12 S."}],"relHost":[{"part":{"issue":"1","pages":"18-29","year":"2011","extent":"12","text":"64(2011), 1, Seite 18-29","volume":"64"},"pubHistory":["1.1971/72 -"],"recId":"326179070","language":["eng"],"type":{"media":"Online-Ressource","bibl":"periodical"},"note":["Gesehen am 07.07.11"],"disp":"How or not to calculate Ni(II) Werner-type complexes evaluation of quantum chemical methodsJournal of coordination chemistry","title":[{"title":"Journal of coordination chemistry","title_sort":"Journal of coordination chemistry"}],"physDesc":[{"extent":"Online-Ressource"}],"id":{"issn":["1029-0389"],"eki":["326179070"],"zdb":["2041175-3"]},"origin":[{"publisherPlace":"London [u.a.] ; New York, NY [u.a.]","dateIssuedKey":"1971","publisher":"Taylor & Francis ; Gordon & Breach","dateIssuedDisp":"1971-"}]}],"person":[{"display":"Walther, Markus","roleDisplay":"VerfasserIn","role":"aut","family":"Walther","given":"Markus"},{"role":"aut","roleDisplay":"VerfasserIn","display":"Alzubi, Basam M.","given":"Basam M.","family":"Alzubi"},{"given":"Ralph","family":"Puchta","role":"aut","roleDisplay":"VerfasserIn","display":"Puchta, Ralph"},{"role":"aut","roleDisplay":"VerfasserIn","display":"Linti, Gerald W.","given":"Gerald W.","family":"Linti"},{"display":"Meier, Roland","roleDisplay":"VerfasserIn","role":"aut","family":"Meier","given":"Roland"},{"role":"aut","roleDisplay":"VerfasserIn","display":"Van Eldik, Rudi","given":"Rudi","family":"Van Eldik"}],"title":[{"title":"How or not to calculate Ni(II) Werner-type complexes","subtitle":"evaluation of quantum chemical methods","title_sort":"How or not to calculate Ni(II) Werner-type complexes"}],"note":["Online veröffentlicht: 07 Dec 2010","Gesehen am 07.11.2022"],"type":{"media":"Online-Ressource","bibl":"article-journal"},"language":["eng"],"recId":"1820813401"} | ||
| SRT | |a WALTHERMARHOWORNOTTO2011 | ||