{"title":"Hidden asymmetry in one-dimensional alignment of chiral molecules.","authors":"Yoshi-Ichi Suzuki","doi":"10.1063/5.0249764","DOIUrl":null,"url":null,"abstract":"<p><p>We studied the inversion symmetry of an ensemble of chiral molecules. We clarified that for rigid molecules aligned by dipole transitions, the positions of any two atoms depend on the molecular chirality, owing to the parity-odd second-rank tensors. This type of asymmetry, hidden in the so-called one-dimensional alignment, such as cos2θ, can be understood on the basis of the equivalence of inversion and rotation for any two points in space. Perfect chiral sensitivity is achieved when the transition dipole moment is 45° to an axis perpendicular to both position vectors of the two atoms. The positions of two specific atoms are calculated for a chiral isotopomer and methyloxirane using the spherical harmonic addition theorem. We discuss the absolute configuration and the orientation of chiral molecules.</p>","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"162 8","pages":""},"PeriodicalIF":3.1000,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1063/5.0249764","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
We studied the inversion symmetry of an ensemble of chiral molecules. We clarified that for rigid molecules aligned by dipole transitions, the positions of any two atoms depend on the molecular chirality, owing to the parity-odd second-rank tensors. This type of asymmetry, hidden in the so-called one-dimensional alignment, such as cos2θ, can be understood on the basis of the equivalence of inversion and rotation for any two points in space. Perfect chiral sensitivity is achieved when the transition dipole moment is 45° to an axis perpendicular to both position vectors of the two atoms. The positions of two specific atoms are calculated for a chiral isotopomer and methyloxirane using the spherical harmonic addition theorem. We discuss the absolute configuration and the orientation of chiral molecules.
期刊介绍:
The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance.
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