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In the present study, dispersion-corrected density functional theory calculations were employed to systematically investigate the influence of functionalization on the energetics, stability, and noncovalent interactions of host\u2013guest complexes formed between NO and cone-shaped calix[4]arenes bearing electron-donating, electron-withdrawing, and sterically bulky substituents. The results demonstrate that lower-rim substitutions weaken NO binding by disrupting the near-symmetric cone arrangement of the aromatic rings, whereas sterically bulky upper-rim substitution enhances NO binding through an increased confinement effect and stronger dispersive interactions. In contrast, the electronic nature of the substituents exerts only a marginal influence on the NO\u22efcalixarene interaction energies. In addition, energetic analysis of two NO molecules confined within the calixarene cavity reveals the formation of a stable complex. However, the overall interaction energy is nonadditive because the simultaneous presence of two NO molecules reduces the extent of individual host\u2013guest contacts, preventing each NO from interacting effectively with all four aromatic rings at the same time. Overall, this study provides molecular-level insights into NO encapsulation within calixarene cavities and establishes structure\u2013interaction relationships relevant to the rational design of supramolecular NO sensing systems.<\/jats:p>","DOI":"10.1063\/5.0344899","type":"journal-article","created":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T15:21:11Z","timestamp":1788967271000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical insights into functionalization-driven nitric oxide binding in calixarene scaffolds"],"prefix":"10.1063","volume":"165","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-8420-0904","authenticated-orcid":false,"given":"Hadiya Mecheri","family":"Abdulla","sequence":"first","affiliation":[{"name":"Department of Chemistry, Farook College (Autonomous), Affiliated to the University of Calicut , Kozhikode 673632, Kerala,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1574-8671","authenticated-orcid":false,"given":"Pookkottu K.","family":"Sajith","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Farook College (Autonomous), Affiliated to the University of Calicut , Kozhikode 673632, Kerala,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,9,9]]},"reference":[{"issue":"5","key":"2026090906463380800_c1","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1021\/acssensors.1c00051","article-title":"Sensing nitric oxide in cells: Historical technologies and future outlook","volume":"6","year":"2021","journal-title":"ACS Sens."},{"issue":"5","key":"2026090906463380800_c2","doi-asserted-by":"publisher","first-page":"975","DOI":"10.1021\/tx300042g","article-title":"Connecting the chemical and biological properties of nitric oxide","volume":"25","year":"2012","journal-title":"Chem. 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