Linked Life Data

20199037

Source:http://linkedlifedata.com/resource/pubmed/id/20199037

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
11
pubmed:dateCreated
2010-3-18
pubmed:abstractText
The organoimido functionalization of polyoxometalates (POMs) has drawn tremendous attention due to particular merits in fabricating POM-based hybrid materials with finely tunable properties. The electronic properties, orbital and bonding characters of unprecedented bridging organoimido-substituted hexamolybdate are investigated using density functional theory methods. Among the organoimido-bridged hexamolybdates, [Mo(6)O(16)(2,6-Me(2)-NC(6)H(3))(2)(mu(2)-2,6-Me(2)-NC(6)H(3))](2-) (3-Ar-1), which features two terminal and one bridging organoimido ligand, is more favorable. The calculations confirm that the three-center (3c) pi bond originates from the coplanarity of bridging nitrogen atom with two Mo atoms and the hybridization of bridging nitrogen. The 3c bond stabilizes the organoimido-bridged anion 3-Ar-1. Compared with cis-bifunctionalized organoimido derivative [Mo(6)O(17)(2,6-Me(2)-NC(6)H(3))(2)](2-) (2-Ar), the bonding interaction between terminal organoimido ligand and hexamolybdate cluster in 3-Ar-1 is strengthened by the bridging organoimido. The results are in good agreement with the analysis of the Wiberg bond index of the Mo-N bond. The organoimido segment modifies the occupied molecular orbitals of organoimido hexamolybdates. The unoccupied molecular orbitals in 3-Ar-1 are largely nonbonding O(p) and Mo(d) orbitals in character, which resemble those of 2-Ar.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Mar
pubmed:issn
1520-5207
pubmed:author
pubmed:issnType
Electronic
pubmed:day
25
pubmed:volume
114
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
3754-8
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Electronic properties of unprecedented bridging organoimido-substituted hexamolybdate: new insights from density functional theory study.
pubmed:affiliation
Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, Changchun 130024, People's Republic of China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't