DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, DY | - |
dc.contributor.author | Singh, NJ | - |
dc.contributor.author | Kim, KS | - |
dc.date.accessioned | 2016-04-01T01:13:37Z | - |
dc.date.available | 2016-04-01T01:13:37Z | - |
dc.date.created | 2009-03-20 | - |
dc.date.issued | 2008-08 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.other | 2008-OAK-0000008033 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/22579 | - |
dc.description.abstract | Based on the binding energies at high levels of ab initio theory including coupled cluster theory at the complete basis limit, we show that cyameluric acid (C6N7O3H3) is a potent receptor for CIO4- and NO3- anions through the anion-g interactions. In contrast, cyanuric acid (C3N3O3H3) binds Cl-, NO3-, and CIO4- with the hydrogen bonding type structures, while their anion-pi type structures show slightly weaker binding. Consequently, the cyameluric acid having the C-3h symmetric C6N7 nucleus with electron withdrawing oxygen atoms is a novel anion-pi type receptor for trigonal-planar and tetrahedral anions. The structures of the cyameluric acid interacting with Cl- and CIO4- are considered as the,r stacking type. For the cyameluric acid interacting with NO3-, the pi(edge) type complex is only slightly more favored over the;r(stack) type in the gas phase, but the pi(stack) type is likely to be as stable as the;r(edge) type in the solvent phase. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.relation.isPartOf | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | PERTURBATION-THEORY APPROACH | - |
dc.subject | POTENTIAL-ENERGY SURFACE | - |
dc.subject | DER-WAALS COMPLEXES | - |
dc.subject | AROMATIC-AROMATIC INTERACTIONS | - |
dc.subject | DEFICIENT 1,3,5-TRIAZINE RING | - |
dc.subject | AB-INITIO CALCULATIONS | - |
dc.subject | BASIS-SET CALCULATIONS | - |
dc.subject | DNA-BASE PAIRS | - |
dc.subject | BENZENE DIMER | - |
dc.title | Cyameluric acid as anion-pi type receptor forCIO(4)(-) and NO3- : pi-Stacked and edge-to-face structures | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | - |
dc.identifier.doi | 10.1021/CT8001255 | - |
dc.author.google | Kim, DY | - |
dc.author.google | Singh, NJ | - |
dc.author.google | Kim, KS | - |
dc.relation.volume | 4 | - |
dc.relation.issue | 8 | - |
dc.relation.startpage | 1401 | - |
dc.relation.lastpage | 1407 | - |
dc.contributor.id | 10051563 | - |
dc.relation.journal | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCIE | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.4, no.8, pp.1401 - 1407 | - |
dc.identifier.wosid | 000258400600025 | - |
dc.date.tcdate | 2018-12-01 | - |
dc.citation.endPage | 1407 | - |
dc.citation.number | 8 | - |
dc.citation.startPage | 1401 | - |
dc.citation.title | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.citation.volume | 4 | - |
dc.contributor.affiliatedAuthor | Kim, KS | - |
dc.identifier.scopusid | 2-s2.0-58149145464 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 67 | - |
dc.description.scptc | 72 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Review | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | POTENTIAL-ENERGY SURFACE | - |
dc.subject.keywordPlus | AROMATIC-AROMATIC INTERACTIONS | - |
dc.subject.keywordPlus | PERTURBATION-THEORY APPROACH | - |
dc.subject.keywordPlus | AB-INITIO CALCULATIONS | - |
dc.subject.keywordPlus | DER-WAALS COMPLEXES | - |
dc.subject.keywordPlus | DNA-BASE PAIRS | - |
dc.subject.keywordPlus | BENZENE DIMER | - |
dc.subject.keywordPlus | INTERMOLECULAR INTERACTION | - |
dc.subject.keywordPlus | MOLECULAR CLUSTERS | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
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