Linked Life Data

19496536

Source:http://linkedlifedata.com/resource/pubmed/id/19496536

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
25
pubmed:dateCreated
2009-6-25
pubmed:abstractText
The reaction of Cr(C(6)H(6))(2) and 1,2,4,5-tetracyanopyrazine (TCNP) forms [Cr(C(6)H(6))(2)][TCNP], and TCNP is reduced and forms the eclipsed pi-[TCNP](2)(2-) dimer. Diamagnetic [TCNP](2)(2-) has an intradimer separation of 3.14(2) A. The intradimer C...C and N...N separations are 3.29(2) and 3.42(2) A, respectively, and increase with the distance from the center of the molecule, due to nitriles bending away from the plane of the molecule by 5 +/- 1 degrees. [TCNP](2)(2-) is best described by an atoms-in-molecules analysis as having a 2e(-)/8c C-C bond involving the four C atoms from each six-member ring. The results of B3LYP/6-31+G(d)-computed interactions indicate that the [TCNP](*-)...[TCNP](*-) interactions in an isolated [TCNP](2)(2-) are repulsive by 58.9 kcal/mol, and that the stability of [TCNP](2)(2-) primarily originates from [TCNP](*-)...cation(+) electrostatic interactions, whose sum (-209.8 kcal/mol) exceeds the sum of the repulsive [TCNP](*-)...[TCNP](*-) and cation(+)...cation(+) interactions (140.3 kcal/mol).
pubmed:grant
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jul
pubmed:issn
1520-5126
pubmed:author
pubmed:issnType
Electronic
pubmed:day
1
pubmed:volume
131
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
9070-5
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
The tetracyanopyrazinide dimer dianion, [TCNP]2(2-). 2-Electron 8-center bonding.
pubmed:affiliation
Departament de Química Física and IQTCUB, Facultat de Química, Universitat de Barcelona, Av. Diagonal 647, 08028-Barcelona, Spain. juan.novoa@ub.edu
pubmed:publicationType
Journal Article, Research Support, U.S. Gov't, Non-P.H.S., Research Support, Non-U.S. Gov't, Research Support, N.I.H., Extramural