DC Field | Value | Language |
---|---|---|
dc.contributor.author | Zhang, Q | - |
dc.contributor.author | Kemper, PR | - |
dc.contributor.author | Shin, SK | - |
dc.contributor.author | Bowers, MT | - |
dc.date.accessioned | 2016-04-01T08:55:57Z | - |
dc.date.available | 2016-04-01T08:55:57Z | - |
dc.date.created | 2009-09-30 | - |
dc.date.issued | 2001-02-06 | - |
dc.identifier.issn | 1387-3806 | - |
dc.identifier.other | 2001-OAK-0000016405 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/29083 | - |
dc.description.abstract | Measurements are reported for sequential clustering of CH4 to Co+ ions under equilibrium conditions. The CH, cluster bond strengths show a pairwise behavior: - DeltaH(0)(0) = 23.1 and 25.3 kcal/mol for n = 1 and 2; 7.3 and 5.2 kcal/mol for n = 3 and 4; and similar to2 kcal/mol for both n = 5 and 6. This pairwise behavior is well reproduced by large basis set density functional theory calculations. These calculations indicate n = 1 and n = 2 add on opposite sides of the Cot ion in eta (2) configuration and induce significant s/d hybridization on Co+. This hybridization both reduces Pauli repulsion and fosters sigma donation into the 4s orbital on Cot. Clusters n = 3 and n = 4 add at 90 degrees to the n = 1 and 2 line of centers forming a planar system. The s/d hybridization is unfavorable for these clusters resulting in longer Cot-C bond lengths and substantially reduced binding energies. To n = 5 and 6 ligands probably complete a pseudo octahedral complex and are very weakly bound, perhaps defining a second solvation shell. An impurity contributed substantially to the experimental peak at m/z = 123 corresponding to Co+(CH4)(4). The impurity was tentatively identified as O2Co+(CH4)(2) and experimental protocals were developed to eliminate its impact on the data reported here. It is suggested this impurity could be responsible for published guided ion beam results that found a substantially larger binding energy for n = 4 than for n = 3 in contrast to what is reported here.(C) 2001 Elsevier Science B.V. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.relation.isPartOf | INTERNATIONAL JOURNAL OF MASS SPECTROMETRY | - |
dc.subject | sigma bond activation | - |
dc.subject | transition metal | - |
dc.subject | cobalt | - |
dc.subject | methane | - |
dc.subject | density function theory | - |
dc.subject | CLUSTER-ASSISTED MECHANISM | - |
dc.subject | BINDING-ENERGIES | - |
dc.subject | SMALL ALKANES | - |
dc.subject | GAS-PHASE | - |
dc.subject | DISSOCIATION | - |
dc.subject | COMPLEXES | - |
dc.subject | CHEMISTRY | - |
dc.subject | EXCHANGE | - |
dc.subject | METHANE | - |
dc.subject | ORIGIN | - |
dc.title | SIGMA BOND ACTIVATION BY TRANSITION METAL IONS: THE CO(CH4)(N)(+) SYSTEMS REVISITED | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | - |
dc.identifier.doi | 10.1016/S1387-3806(00)00357-2 | - |
dc.author.google | Zhang, Q | - |
dc.author.google | Kemper, PR | - |
dc.author.google | Shin, SK | - |
dc.author.google | Bowers, MT | - |
dc.relation.volume | 204 | - |
dc.relation.issue | 1-3 | - |
dc.relation.startpage | 281 | - |
dc.relation.lastpage | 294 | - |
dc.contributor.id | 10200277 | - |
dc.relation.journal | INTERNATIONAL JOURNAL OF MASS SPECTROMETRY | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCI | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, v.204, no.1-3, pp.281 - 294 | - |
dc.identifier.wosid | 000166933800025 | - |
dc.date.tcdate | 2019-02-01 | - |
dc.citation.endPage | 294 | - |
dc.citation.number | 1-3 | - |
dc.citation.startPage | 281 | - |
dc.citation.title | INTERNATIONAL JOURNAL OF MASS SPECTROMETRY | - |
dc.citation.volume | 204 | - |
dc.contributor.affiliatedAuthor | Shin, SK | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 24 | - |
dc.type.docType | Article | - |
dc.subject.keywordPlus | BINDING-ENERGIES | - |
dc.subject.keywordPlus | SMALL ALKANES | - |
dc.subject.keywordPlus | GAS-PHASE | - |
dc.subject.keywordPlus | CLUSTERS | - |
dc.subject.keywordPlus | LIGAND | - |
dc.subject.keywordPlus | DISSOCIATION | - |
dc.subject.keywordPlus | COMPLEXES | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordPlus | ORIGIN | - |
dc.subject.keywordAuthor | sigma bond activation | - |
dc.subject.keywordAuthor | transition metal | - |
dc.subject.keywordAuthor | cobalt | - |
dc.subject.keywordAuthor | methane | - |
dc.subject.keywordAuthor | density function theory | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalWebOfScienceCategory | Spectroscopy | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalResearchArea | Spectroscopy | - |
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