Vibrational solvatochromism of nitrile infrared probes: beyond the vibrational Stark dipole approach
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Blasiak, Bartosz | - |
dc.contributor.author | Ritchie, Andrew W. | - |
dc.contributor.author | Webb, Lauren J. | - |
dc.contributor.author | Cho, Minhaeng | - |
dc.date.accessioned | 2021-09-03T21:51:47Z | - |
dc.date.available | 2021-09-03T21:51:47Z | - |
dc.date.created | 2021-06-18 | - |
dc.date.issued | 2016-07-21 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/88042 | - |
dc.description.abstract | Systematic probing of local environments around biopolymers is important for understanding their functions. Therefore, there has been growing interest in in situ measurements of molecular granularity and heterogeneity through the systematic analysis of vibrational frequency shifts of carbonyl and nitrile infrared probes by vibrational Stark dipole theory. However, here we show that the nitrile vibrational frequency shift induced by its interaction with the surrounding molecules cannot be solely described by electric field-based theory because of the exchange-repulsion and dispersion interaction contributions. Considering a variety of molecular environments ranging from bulk solutions to protein environments, we explore the distinct scenarios of solute-environment contacts and their traces in vibrational frequency shifts. We believe that the present work could provide a set of clues that could be potentially used to design a rigorous theoretical model linking vibrational solvatochromism and molecular topology in complex heterogeneous environments. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.subject | GENERAL ANESTHETIC HALOTHANE | - |
dc.subject | SHIFTED HYDROGEN-BONDS | - |
dc.subject | BASIS-SET DEPENDENCE | - |
dc.subject | ION-CHANNEL PROTEIN | - |
dc.subject | ELECTRIC-FIELDS | - |
dc.subject | MOLECULAR-DYNAMICS | - |
dc.subject | ELECTROSTATIC FIELDS | - |
dc.subject | INTERACTION ENERGY | - |
dc.subject | FREQUENCY-SHIFTS | - |
dc.subject | ORGANIC-SOLVENTS | - |
dc.title | Vibrational solvatochromism of nitrile infrared probes: beyond the vibrational Stark dipole approach | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Cho, Minhaeng | - |
dc.identifier.doi | 10.1039/c6cp01578f | - |
dc.identifier.scopusid | 2-s2.0-84978967340 | - |
dc.identifier.wosid | 000379486200038 | - |
dc.identifier.bibliographicCitation | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.18, no.27, pp.18094 - 18111 | - |
dc.relation.isPartOf | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
dc.citation.title | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
dc.citation.volume | 18 | - |
dc.citation.number | 27 | - |
dc.citation.startPage | 18094 | - |
dc.citation.endPage | 18111 | - |
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 | GENERAL ANESTHETIC HALOTHANE | - |
dc.subject.keywordPlus | SHIFTED HYDROGEN-BONDS | - |
dc.subject.keywordPlus | BASIS-SET DEPENDENCE | - |
dc.subject.keywordPlus | ION-CHANNEL PROTEIN | - |
dc.subject.keywordPlus | ELECTRIC-FIELDS | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | ELECTROSTATIC FIELDS | - |
dc.subject.keywordPlus | INTERACTION ENERGY | - |
dc.subject.keywordPlus | FREQUENCY-SHIFTS | - |
dc.subject.keywordPlus | ORGANIC-SOLVENTS | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
(02841) 서울특별시 성북구 안암로 14502-3290-1114
COPYRIGHT © 2021 Korea University. All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.