{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,9]],"date-time":"2026-05-09T18:29:11Z","timestamp":1778351351043,"version":"3.51.4"},"reference-count":36,"publisher":"MDPI AG","issue":"21","license":[{"start":{"date-parts":[[2024,10,29]],"date-time":"2024-10-29T00:00:00Z","timestamp":1730160000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12005062"],"award-info":[{"award-number":["12005062"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12405036"],"award-info":[{"award-number":["12405036"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["GZC20232610"],"award-info":[{"award-number":["GZC20232610"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Postdoctoral Fellowship Program of CPSF","award":["12005062"],"award-info":[{"award-number":["12005062"]}]},{"name":"Postdoctoral Fellowship Program of CPSF","award":["12405036"],"award-info":[{"award-number":["12405036"]}]},{"name":"Postdoctoral Fellowship Program of CPSF","award":["GZC20232610"],"award-info":[{"award-number":["GZC20232610"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Cation\u22973\u03c0 interactions play a special role in the behaviors of biological molecules and carbon-based materials in aqueous solutions, yet the effects of solvation on these interactions remain poorly understood. This study examines the sequential attachment of water molecules to cation\u22973\u03c0 systems (cation = Li\u207a, Na\u207a, K\u207a), revealing that solvation influences interaction strengths in opposing ways: solvation of the metal cation decreases the strengths of cation\u22973\u03c0 interactions, while the solvation of the benzene molecule increases the strengths of cation\u22973\u03c0 interactions, compared with the strengths of cation\u22973\u03c0 interactions in the gas phase. The mechanism analyses revealed that in the presence of surrounding water molecules, the stability of cation\u22973\u03c0 systems is generally enhanced by cation\u2013\u03c0, \u03c0\u2013\u03c0, water\u2013\u03c0, and water\u2013ion interactions, while water\u2013water interactions typically have a destabilizing effect. In addition, the primary effect of water molecules at different adsorption sites is to modulate the Coulombic multipole\u2013multipole interactions and the overlap between monomeric charge distributions, thereby influencing the changes in strengths of cation\u22973\u03c0 interactions. Moreover, AIMD simulations further underscore the practical significance of cation\u22973\u03c0 interactions. These findings provide valuable insights into the structures and the strengths of cation\u22973\u03c0 interactions with the effect of solvation.<\/jats:p>","DOI":"10.3390\/molecules29215099","type":"journal-article","created":{"date-parts":[[2024,10,29]],"date-time":"2024-10-29T06:29:57Z","timestamp":1730183397000},"page":"5099","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Solvent Effect on Cation\u22973\u03c0 Interactions: A First-Principles Study"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6802-9465","authenticated-orcid":false,"given":"Liuhua","family":"Mu","sequence":"first","affiliation":[{"name":"School of Physical Science and Technology, Ningbo University, Ningbo 315211, China"},{"name":"Wenzhou Institute, University of Chinese Academy of Sciences, Wenzhou 325001, China"},{"name":"School of Physical Science, University of Chinese Academy of Sciences, Beijing 100049, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-0363-4386","authenticated-orcid":false,"given":"Jie","family":"Jiang","sequence":"additional","affiliation":[{"name":"School of Physical Science and Technology, Ningbo University, Ningbo 315211, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-2325-7538","authenticated-orcid":false,"given":"Xiao-Yan","family":"Li","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Northwestern University, Evanston, IL 60208, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-0539-6034","authenticated-orcid":false,"given":"Shiqi","family":"Sheng","sequence":"additional","affiliation":[{"name":"School of Physics, East China University of Science and Technology, Shanghai 200237, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,10,29]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"12104","DOI":"10.1021\/ja302918t","article-title":"Cationmultiply sign in circle3pi: Cooperative interaction of a cation and three benzenes with an anomalous order in binding energy","volume":"134","author":"Duan","year":"2012","journal-title":"J. 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