DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, BH | - |
dc.contributor.author | Cho, SG | - |
dc.contributor.author | Ha, TK | - |
dc.date.accessioned | 2016-03-31T13:40:33Z | - |
dc.date.available | 2016-03-31T13:40:33Z | - |
dc.date.created | 2009-03-19 | - |
dc.date.issued | 1999-07-09 | - |
dc.identifier.issn | 0022-3263 | - |
dc.identifier.other | 1999-OAK-0000000824 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/20355 | - |
dc.description.abstract | Ab initio calculations of the representative a-hydroxy ketomethylene dipeptide isostere (2S,5S)-5-amino-2-hydroxy-4-oxohexanoic acid (1) are described. All calculations including full geometry optimizations were performed at the MP2/6-31G* level. In the gas phase, 12 low-energy conformers are located by minimizing geometries assembled from stable molecular fragments. Among these conformers, six structurally similar conformers, in which the 2-hydroxyl group forms hydrogen bondings with both the O atom of the 4-carbonyl group in 1,3-fashion and the O atom of 1-carboxylic acid in 1,2-fashion simultaneously, are found to be particularly stable. Thus, the conformational preference of I appears to be governed by arrangements and strength of intramolecular hydrogen bondings. To examine conformational natures of 1 in solutions more accurately, we corrected the thermochemical properties and carried out self-consistent reaction field calculations. Going from the gas phase to solutions, the basic features of the conformational preferences in 1 also appear to be maintained in solutions including a highly polar aqueous medium, despite slight changes in the population of each conformer. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.relation.isPartOf | JOURNAL OF ORGANIC CHEMISTRY | - |
dc.subject | ANGIOTENSIN-CONVERTING ENZYME | - |
dc.subject | BIOLOGICAL-ACTIVITY | - |
dc.subject | VIBRATIONAL FREQUENCIES | - |
dc.subject | CONFORMATIONAL-ANALYSIS | - |
dc.subject | SOLVENT | - |
dc.subject | ANALOGS | - |
dc.subject | HYDROXYETHYLENE | - |
dc.subject | EQUILIBRIA | - |
dc.subject | DENSITY | - |
dc.subject | ENERGY | - |
dc.title | An ab initio study of intramolecular hydrogen bondings in alpha-hydroxy ketomethylene dipeptide isostere | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | - |
dc.identifier.doi | 10.1021/jo982274z | - |
dc.author.google | Kim, BH | - |
dc.author.google | Cho, SG | - |
dc.author.google | Ha, TK | - |
dc.relation.volume | 64 | - |
dc.relation.issue | 14 | - |
dc.relation.startpage | 5036 | - |
dc.relation.lastpage | 5041 | - |
dc.contributor.id | 10142056 | - |
dc.relation.journal | JOURNAL OF ORGANIC CHEMISTRY | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCI | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF ORGANIC CHEMISTRY, v.64, no.14, pp.5036 - 5041 | - |
dc.identifier.wosid | 000081474300008 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 5041 | - |
dc.citation.number | 14 | - |
dc.citation.startPage | 5036 | - |
dc.citation.title | JOURNAL OF ORGANIC CHEMISTRY | - |
dc.citation.volume | 64 | - |
dc.contributor.affiliatedAuthor | Kim, BH | - |
dc.identifier.scopusid | 2-s2.0-0001627944 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 8 | - |
dc.type.docType | Article | - |
dc.subject.keywordPlus | ANGIOTENSIN-CONVERTING ENZYME | - |
dc.subject.keywordPlus | BIOLOGICAL-ACTIVITY | - |
dc.subject.keywordPlus | VIBRATIONAL FREQUENCIES | - |
dc.subject.keywordPlus | CONFORMATIONAL-ANALYSIS | - |
dc.subject.keywordPlus | SOLVENT | - |
dc.subject.keywordPlus | ANALOGS | - |
dc.subject.keywordPlus | HYDROXYETHYLENE | - |
dc.subject.keywordPlus | EQUILIBRIA | - |
dc.subject.keywordPlus | DENSITY | - |
dc.subject.keywordPlus | ENERGY | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Organic | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
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