Theoretical study on coordination of methanol clusters to 3-methyl-4-pyrimidone
DC Field | Value | Language |
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dc.contributor.author | Muzomwe, Mayaliwa | - |
dc.contributor.author | Muya, Jules Tshishimbi | - |
dc.contributor.author | Chung, Hoeil | - |
dc.contributor.author | Kasende, Okuma Emile | - |
dc.date.accessioned | 2022-07-12T17:10:28Z | - |
dc.date.available | 2022-07-12T17:10:28Z | - |
dc.date.created | 2021-05-11 | - |
dc.date.issued | 2018-02 | - |
dc.identifier.issn | 1040-0400 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/150651 | - |
dc.description.abstract | Density functional theory (DFT), MP2, and couple cluster ab initio methods were employed to investigate the microsolvation of 3-methyl-4-pyrimidone (3M4P) surrounded by methanol (MeOH) molecules. Structures are analyzed based on hydrogen bonds with a focus on relative energies, interaction energies, hydrogen bond cooperativity, hydrogen bonding geometries, and redshifts in the frequencies of O-H and C=O stretching modes. Our results show that there is no preferential orientation of MeOH attacks on the carbonyle site of 3M4P; both trans and cis 3M4P-MeOH complexes have same chance to be observed. cis 3M4P-MeOH and 3M4P-MeOH complex in which MeOH is located on N lie 0.56 and 3.11 kJ/mol at CCSD(T)/6-31+G(d,p) (0.63 and 1.67 kJ/mol at MP2/6-311++G(d,p)) above trans 3M4P-MeOH. MeOH dimers form more stable 3M4P-(MeOH)(2) complexes compare to 3M4P-(MeOH)(2) complexes in which individual MeOH molecules bind to carbonyl and N. Relative energies of 3M4P-(MeOH)(3) computed using various DFT methods point out the complex formed by linear MeOH trimer along methyl group of 3M4P (cis 3M4P-(MeOH)(3)) as lowest. Carbonyl group is predicted as preferential site for hydrogen bond interaction. Besides O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds, 3M4P-(MeOH)(2) and 3M4P-(MeOH)(3) complexes are also stabilized by H-O center dot center dot center dot H-C weak interactions. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | SPRINGER/PLENUM PUBLISHERS | - |
dc.title | Theoretical study on coordination of methanol clusters to 3-methyl-4-pyrimidone | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Chung, Hoeil | - |
dc.identifier.doi | 10.1007/s11224-017-0992-1 | - |
dc.identifier.scopusid | 2-s2.0-85026544614 | - |
dc.identifier.wosid | 000419398900001 | - |
dc.identifier.bibliographicCitation | STRUCTURAL CHEMISTRY, v.29, no.1, pp.1 - 8 | - |
dc.relation.isPartOf | STRUCTURAL CHEMISTRY | - |
dc.citation.title | STRUCTURAL CHEMISTRY | - |
dc.citation.volume | 29 | - |
dc.citation.number | 1 | - |
dc.citation.startPage | 1 | - |
dc.citation.endPage | 8 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Crystallography | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Crystallography | - |
dc.subject.keywordPlus | DERIVATIVES | - |
dc.subject.keywordPlus | COMPLEXES | - |
dc.subject.keywordAuthor | 3-Methyl-4-pyrimidone | - |
dc.subject.keywordAuthor | Methanol | - |
dc.subject.keywordAuthor | H-bonded complexes | - |
dc.identifier.url | https://link.springer.com/article/10.1007/s11224-017-0992-1 | - |
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