{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T21:53:13Z","timestamp":1791496393603,"version":"4.3.4"},"reference-count":30,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2026,5,6]],"date-time":"2026-05-06T00:00:00Z","timestamp":1778025600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,5,6]],"date-time":"2026-05-06T00:00:00Z","timestamp":1778025600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Smart Molecules"],"published-print":{"date-parts":[[2026,9]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Molecular conformation in\n                    <jats:italic>n<\/jats:italic>\n                    \u2010alk\u20101\u2010ynes (CnA) is conventionally simplified to an all\u2010planar structure. We report a comprehensive quantum chemical analysis revealing two near\u2010isoenergetic rotamers at the acetylenic terminus: planar () and skewed (). The high, symmetric rotational energy barrier (\u2009\u00a0meV) arises from unique steric relief near the  center coupled with electronic stabilization of . This creates a unique kinetic profile: a Quantum \u201cTrigger Finger\u201d ( rotation) that enforces an  ensemble, sharply contrasting with the thermodynamically biased \u201cStiff Joint\u201d ( rotation) of the alkyl chain. This structural degeneracy necessitates ensemble averaging for spectroscopic data interpretation, while the slow interconversion permits kinetic trapping and intentional conformer enrichment during synthesis and molecular junction fabrication. Our work redefines the alkyne anchor, providing a blueprint for accurate interpretation of spectroscopic data and achieving conformational control in molecular electronics.\n                  <\/jats:p>","DOI":"10.1002\/smo2.70054","type":"journal-article","created":{"date-parts":[[2026,5,7]],"date-time":"2026-05-07T04:41:01Z","timestamp":1778128861000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Unlocking\n                    <i>n<\/i>\n                    \u2010alk\u20101\u2010ynes conformers: Quantum \u201ctrigger finger\u201d versus \u201cstiff joint\u201d conformations"],"prefix":"10.1002","volume":"4","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4860-5757","authenticated-orcid":false,"given":"Ioan","family":"B\u00e2ldea","sequence":"first","affiliation":[{"name":"Theoretical Chemistry Heidelberg University  Heidelberg Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,5,6]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja0101532"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja004055c"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.68.035416"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja0211353"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1087481"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/b404929b"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja057316x"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/nl0609495"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja0762386"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja2076857"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.86.075456"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b11248"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b08905"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4RA09880C"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/nn5059216"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.langmuir.3c03759"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/smo2.70033"},{"key":"e_1_2_8_19_1","unstructured":"NIST Chemistry Webbok http:\/\/webbook.nist.gov\/chemistry(accessed: 29 December 2025)."},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(86)87055-7"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(88)87013-3"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2008.11.035"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.1531"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2006.11.040"},{"key":"e_1_2_8_25_1","author":"B\u00e2ldea I.","year":"2025","journal-title":"ChemRxiv"},{"key":"e_1_2_8_26_1","volume-title":"Gaussian 16, Revision B.01","author":"Frisch M. 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