Vibrational solvatochromism. II. A first-principle theory of solvation-induced vibrational frequency shift based on effective fragment potential method
DC Field | Value | Language |
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dc.contributor.author | Blasiak, Bartosz | - |
dc.contributor.author | Cho, Minhaeng | - |
dc.date.accessioned | 2021-09-05T09:24:11Z | - |
dc.date.available | 2021-09-05T09:24:11Z | - |
dc.date.created | 2021-06-15 | - |
dc.date.issued | 2014-04-28 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/98732 | - |
dc.description.abstract | Vibrational solvatochromism is a solvation-induced effect on fundamental vibrational frequencies of molecules in solutions. Here we present a detailed first-principle coarse-grained theory of vibrational solvatochromism, which is an extension of our previous work [B. Blasiak, H. Lee, and M. Cho, J. Chem. Phys. 139(4), 044111 (2013)] by taking into account electrostatic, exchange-repulsion, polarization, and charge-transfer interactions. By applying our theory to the model N-methylacetamide-water clusters, solute-solvent interaction-induced effects on amide I vibrational frequency are fully elucidated at Hartree-Fock level. Although the electrostatic interaction between distributed multipole moments of solute and solvent molecules plays the dominant role, the contributions from exchange repulsion and induced dipole-electric field interactions are found to be of comparable importance in short distance range, whereas the charge-transfer effect is negligible. The overall frequency shifts calculated by taking into account the contributions of electrostatics, exchange-repulsion, and polarization terms are in quantitative agreement with ab initio results obtained at the Hartree-Fock level of theory. (C) 2014 AIP Publishing LLC. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | MOLECULAR-STRUCTURE DISTORTIONS | - |
dc.subject | INTERMOLECULAR PAULI REPULSION | - |
dc.subject | INFRA-RED SPECTROSCOPY | - |
dc.subject | CLOSED-SHELL MOLECULES | - |
dc.subject | BASIS-SET DEPENDENCE | - |
dc.subject | AB-INITIO | - |
dc.subject | PERTURBATION-THEORY | - |
dc.subject | ORGANIC-SOLVENTS | - |
dc.subject | HYDROGEN-BONDS | - |
dc.subject | APPROXIMATE FORMULA | - |
dc.title | Vibrational solvatochromism. II. A first-principle theory of solvation-induced vibrational frequency shift based on effective fragment potential method | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Cho, Minhaeng | - |
dc.identifier.doi | 10.1063/1.4872040 | - |
dc.identifier.scopusid | 2-s2.0-84899890891 | - |
dc.identifier.wosid | 000336047700014 | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL PHYSICS, v.140, no.16 | - |
dc.relation.isPartOf | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 140 | - |
dc.citation.number | 16 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.subject.keywordPlus | MOLECULAR-STRUCTURE DISTORTIONS | - |
dc.subject.keywordPlus | INTERMOLECULAR PAULI REPULSION | - |
dc.subject.keywordPlus | INFRA-RED SPECTROSCOPY | - |
dc.subject.keywordPlus | CLOSED-SHELL MOLECULES | - |
dc.subject.keywordPlus | BASIS-SET DEPENDENCE | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | PERTURBATION-THEORY | - |
dc.subject.keywordPlus | ORGANIC-SOLVENTS | - |
dc.subject.keywordPlus | HYDROGEN-BONDS | - |
dc.subject.keywordPlus | APPROXIMATE FORMULA | - |
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