{"title":"First-Principles Study of the Electronic Properties of Hachimoji-DNA Bases","authors":"Mashari Alangari, Hashem Mohammad","doi":"10.1002/qua.70058","DOIUrl":null,"url":null,"abstract":"<p>Synthetic nucleobases, such as Hachimoji-DNA, hold promise for advancing molecular electronics due to their electronic properties. This study investigates the electronic characteristics of Hachimoji-DNA nucleobases, focusing on their ionization potentials and transmission properties and how these compare with conventional DNA bases. Computational methods, primarily B3LYP/6-31++G(d,p), were employed to determine ionization energies. The results demonstrate the potential of Hachimoji-DNA to expand the scope of sequence selection for nucleic acid-based electronic devices, highlighting its adaptability and unique electronic behavior. These insights contribute to a deeper understanding of synthetic biomolecules in electronics, laying the groundwork for future exploration of their role in molecular electronics.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 11","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.70058","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.70058","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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Abstract
Synthetic nucleobases, such as Hachimoji-DNA, hold promise for advancing molecular electronics due to their electronic properties. This study investigates the electronic characteristics of Hachimoji-DNA nucleobases, focusing on their ionization potentials and transmission properties and how these compare with conventional DNA bases. Computational methods, primarily B3LYP/6-31++G(d,p), were employed to determine ionization energies. The results demonstrate the potential of Hachimoji-DNA to expand the scope of sequence selection for nucleic acid-based electronic devices, highlighting its adaptability and unique electronic behavior. These insights contribute to a deeper understanding of synthetic biomolecules in electronics, laying the groundwork for future exploration of their role in molecular electronics.
期刊介绍：
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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