{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,9]],"date-time":"2026-03-09T06:27:09Z","timestamp":1773037629843,"version":"3.50.1"},"reference-count":73,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2025,12,21]],"date-time":"2025-12-21T00:00:00Z","timestamp":1766275200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,12,21]],"date-time":"2025-12-21T00:00:00Z","timestamp":1766275200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/100008605","name":"Indian National Science Academy","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100008605","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2026,2,25]]},"abstract":"<jats:p>\n                    The feasibility of the C\n                    <jats:sub>100<\/jats:sub>\n                    fullerene as a nanocontainer for glycine, alanine, and serine has been investigated using density functional theory (B3LYP\u2010D3), second\u2010order M\u00f8ller\u2013Plesset perturbation theory, and the domain\u2010based local pair natural orbital\u2010coupled cluster singles doubles and perturbative triples (DLPNO\u2010CCSD(T)) method. The interaction energies for glycine@C\n                    <jats:sub>100<\/jats:sub>\n                    , alanine@C\n                    <jats:sub>100<\/jats:sub>\n                    , and serine@C\n                    <jats:sub>100<\/jats:sub>\n                    are calculated to be \u221247.8, \u221245.5, and \u221243.8\u2009kcal\u2009mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    , respectively, for their most stable conformers, at the DLPNO\u2010CCSD(T) level, indicating favorable host\u2013guest interactions. Furthermore, encapsulation leads to substantial stabilization of both the intramolecular hydrogen\u2010bonded and nonhydrogen\u2010bonded conformers of the amino acids. Vibrational frequency analysis shows a blueshift for most of the vibrational modes, indicative of restricted motion due to the confined space. However, the OH\u2010stretch mode, especially for the intramolecular hydrogen\u2010bonded conformers, exhibits a large redshift upon encapsulation, suggesting a strengthening of the hydrogen bond due to confinement. The results of the dipole moment calculations reveal a significant reduction in the dipole moment after encapsulation, indicating an effective screening of the dipole by the C\n                    <jats:sub>100<\/jats:sub>\n                    cage.\n                    <jats:sup>1<\/jats:sup>\n                    H NMR chemical shift calculations reveal a large downfield shift, consistent with the deshielding effects experienced by the encapsulated molecules due to the unique electronic environment within the fullerene cavity.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202500710","type":"journal-article","created":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T00:13:38Z","timestamp":1766362418000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Amino Acids Trapped Inside C\n                    <sub>100<\/sub>\n                    : A Computational Study"],"prefix":"10.1002","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8108-4562","authenticated-orcid":false,"given":"Satnam","family":"Singh","sequence":"first","affiliation":[{"name":"Department of Physical Sciences Sant Baba Bhag Singh University  Jalandhar Punjab 144030 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4239-455X","authenticated-orcid":false,"given":"Surajit","family":"Kayal","sequence":"additional","affiliation":[{"name":"Department of Chemistry KREA University  Sri City Andhra Pradesh 517646 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3730-8696","authenticated-orcid":false,"given":"Brijesh Kumar","family":"Mishra","sequence":"additional","affiliation":[{"name":"Department of Chemistry KREA University  Sri City Andhra Pradesh 517646 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6402-2765","authenticated-orcid":false,"given":"Narayanasami","family":"Sathyamurthy","sequence":"additional","affiliation":[{"name":"Department of Chemical Sciences Indian Institute of Science Education and Research Mohali  SAS Nagar 140 306 India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,12,21]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1192035"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201612117"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp50657f"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1039\/B704143H"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1039\/c2cs35214a"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/b900402p"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.2217\/17435889.3.2.201"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200702506"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/18\/21\/S12"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-024-01410-7"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1149\/2162-8777\/ac1382"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.459744"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.202200413"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00311a102"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1007\/s43538-021-00003-y"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr300297r"},{"key":"e_1_2_9_18_1","author":"Smucker J.","year":"2025","journal-title":"arXiv preprint arXiv:2501.12534"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1038\/377046a0"},{"key":"e_1_2_9_20_1","first-page":"1","author":"Jiang H.","year":"2025","journal-title":"Nat. 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