Academic Journal
The structure, energy and stability of components formed in the preparation of fac-[Tc-99m(CO)(3)(H2O)(3)](+)
| Τίτλος: | The structure, energy and stability of components formed in the preparation of fac-[Tc-99m(CO)(3)(H2O)(3)](+) |
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| Συγγραφείς: | Wang, XY, Wang, Y, Liu, XQ, Chu, TW, Hu, SW, Wei, XH, Liu, BL |
| Συνεισφορές: | Wang, XY (reprint author), Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China., Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China., Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China. |
| Πηγή: | SCI |
| Στοιχεία εκδότη: | physical chemistry chemical physics |
| Έτος έκδοσης: | 2003 |
| Συλλογή: | Peking University Institutional Repository (PKU IR) / 北京大学机构知识库 |
| Θεματικοί όροι: | CARBONYL-COMPLEXES, EXAFS |
| Περιγραφή: | The geometry and total molecular energy of ten species in the system [Tc(CO)(i)(H2O)(6-i)](+) (i = 0-6) are calculated by using ab initio MO method at the MP2/CEP-121G level. Their formation free energies are estimated in the sequence [Tc(H2O)(6)](+) > trans-[Tc(CO)(2)(H2O)(4)](+) > [Tc(CO)(H2O)(5)](+) > trans-[Tc(CO)(4)(H2O)(2)](+) > mer-[Tc(CO)(3)(H2O)(3)](+) > cis-[Tc(CO)(2)(H2O)(4)](+) > cis-[Tc(CO)(4)(H2O)(2)](+) > [Tc(CO)(5)(H2O)](+) > fac-[Tc(CO)(3)(H2O)(3)](+) > [Tc(CO)(6)](+). The computation results of relative composition for various CO-to-H2O concentration ratios indicate that fac-[Tc(CO)(3)(H2O)(3)](+) is the dominant species when the pressure of CO is 0.1 MPa as experimentally observed, and preparation of some of the other species is also possible in controlled conditions. ; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000180427300005&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical ; Physics, Atomic, Molecular & Chemical ; SCI(E) ; 6 ; ARTICLE ; 3 ; 456-460 ; 5 |
| Τύπος εγγράφου: | journal/newspaper |
| Γλώσσα: | English |
| Relation: | 1012893; https://hdl.handle.net/20.500.11897/151650; WOS:000180427300005 |
| DOI: | 10.1039/b210836d |
| Διαθεσιμότητα: | https://hdl.handle.net/20.500.11897/151650 https://doi.org/10.1039/b210836d |
| Αριθμός Καταχώρησης: | edsbas.B51AB1BA |
| Βάση Δεδομένων: | BASE |
| DOI: | 10.1039/b210836d |
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