{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T12:50:08Z","timestamp":1792068608842,"version":"4.4.0"},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"41","license":[{"start":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T00:00:00Z","timestamp":1790121600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T00:00:00Z","timestamp":1790121600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T00:00:00Z","timestamp":1790121600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000928","name":"Welch Foundation","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100000928","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006770","name":"American Chemical Society Petroleum Research Fund","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100006770","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"National Science Foundation","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Titan, Saturn\u2019s largest moon, hosts active organic chemistry and surface environments where small molecules are expected to crystallize as molecular minerals. Benzene and acetonitrile, both predicted to be present on Titan, were shown to form a thermodynamically stable benzene:acetonitrile (3:1) cocrystal that may occur as an evaporite phase along the margins of Titan\u2019s hydrocarbon lakes. Here, we report a detailed morphological and Raman spectroscopic study of this cocrystal, supported by periodic density functional theory (DFT) calculations. Optical microscopy reveals that the cocrystal exhibits a distinct sheaf-like spherulitic microstructure, unlike the equiaxed grains of solid benzene and the dendritic growth of solid acetonitrile. The distinct crystal habit results from the crystal structure of the cocrystal and the peritectic mode of crystal growth. Raman spectra show characteristic frequency shifts relative to the pure components, together with additional bands arising from the reduced symmetry of the cocrystal lattice. The calculations reproduce the observed vibrational features and support their assignment, showing that, compared to the pure components, the benzene vibrational features are relatively weakly perturbed, whereas acetonitrile is more strongly influenced by the polar channel environment and linear ordering within the structure of the cocrystal. These results establish a robust spectroscopic fingerprint for the cocrystal and provide new constraints on the solid-state chemistry and possible evaporite mineralogy of Titan. Such laboratory characterizations are timely in light of the recently concluded Cassini\u2013Huygens mission, as well as the forthcoming Dragonfly mission to Titan.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c04868","type":"journal-article","created":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T04:02:28Z","timestamp":1790222548000},"page":"8138-8145","source":"Crossref","is-referenced-by-count":0,"title":["Raman Spectroscopic\nCharacterization of the Benzene:Acetonitrile\n(3:1) Cocrystal Relevant to Titan, Saturn\u2019s Moon"],"prefix":"10.1021","volume":"130","author":[{"given":"Nathan","family":"Taton","sequence":"first","affiliation":[{"name":"Southern Methodist University , , , ,","place":["Dallas, Texas, United States, 75275"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"William B.","family":"Stoll","sequence":"additional","affiliation":[{"name":"University of Rochester , , , ,","place":["Rochester, New York, United States, 14609"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kaleb","family":"Mallon","sequence":"additional","affiliation":[{"name":"Southern Methodist University , , , ,","place":["Dallas, Texas, United States, 75275"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-3535-4629","authenticated-orcid":true,"given":"Luke","family":"Kwan","sequence":"additional","affiliation":[{"name":"Southern Methodist University , , , ,","place":["Dallas, Texas, United States, 75275"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ljupcho","family":"Pejov","sequence":"additional","affiliation":[{"name":"Ss. Cyril and Methodius University , , ,","place":["Skopje, Macedonia, 1000"]},{"name":"University of Stavanger , , ,","place":["Stavanger, Norway, 4036"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1848-2565","authenticated-orcid":true,"given":"Michael T.","family":"Ruggiero","sequence":"additional","affiliation":[{"name":"University of Rochester , , , ,","place":["Rochester, New York, United States, 14609"]},{"name":"University of Rochester , , , ,","place":["Rochester, New York, United States, 14609"]},{"name":"University of Strathclyde , , ,","place":["Glasgow, U.K., G1 1RD"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0886-8464","authenticated-orcid":true,"given":"Tomc\u030ce","family":"Runc\u030cevski","sequence":"additional","affiliation":[{"name":"Southern Methodist University , , , ,","place":["Dallas, Texas, United States, 75275"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,23]]},"reference":[{"key":"2026101508072986900_cit1","doi-asserted-by":"crossref","DOI":"10.1515\/9781400834754","volume-title":"Titan Unveiled: Saturn\u2019s\nMysterious Moon Explored","author":"Lorenz","year":"2010"},{"key":"2026101508072986900_cit2","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-031-46158-3","volume-title":"Walking with Christiaan\nHuygens: From Archimedes\u2019 Influence to Unsung Contributions\nin Modern Science","author":"Moser","year":"2024"},{"key":"2026101508072986900_cit3","doi-asserted-by":"publisher","first-page":"378","DOI":"10.1086\/144679","article-title":"Titan:\nA Satellite with an Atmosphere","volume":"100","author":"Kuiper","year":"1944","journal-title":"Astrophys. J."},{"issue":"A11","key":"2026101508072986900_cit4","doi-asserted-by":"publisher","first-page":"5937","DOI":"10.1029\/JA085iA11p05937","article-title":"Preliminary\nResults of Polarimetry and Photometry of Titan at Large Phase Angles\nfrom Pioneer 11","volume":"85","author":"Tomasko","year":"1980","journal-title":"J. Geophys. Res.: Space Phys."},{"issue":"2","key":"2026101508072986900_cit5","doi-asserted-by":"publisher","first-page":"348","DOI":"10.1016\/0019-1035(83)90155-0","article-title":"The Atmosphere of Titan: An Analysis of the Voyager\n1 Radio Occultation Measurements","volume":"53","author":"Lindal","year":"1983","journal-title":"Icarus"},{"key":"2026101508072986900_cit6","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4020-9215-2","volume-title":"Titan\nfrom Cassini-Huygens","author":"Brown","year":"2010"},{"issue":"4","key":"2026101508072986900_cit7","doi-asserted-by":"publisher","DOI":"10.1007\/s11214-019-0598-6","article-title":"Titan as Revealed by the Cassini Radar","volume":"215","author":"Lopes","year":"2019","journal-title":"Space\nSci. 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Commun."},{"issue":"23","key":"2026101508072986900_cit33","doi-asserted-by":"publisher","first-page":"4087","DOI":"10.1021\/jp501698j","article-title":"Formation\nof a New Benzene\u2013Ethane Co-Crystalline Structure Under Cryogenic\nConditions","volume":"118","author":"Vu","year":"2014","journal-title":"J. Phys. Chem. A"},{"issue":"4","key":"2026101508072986900_cit34","doi-asserted-by":"publisher","first-page":"366","DOI":"10.1021\/acsearthspacechem.7b00135","article-title":"The Acetylene-Ammonia Co-Crystal\non Titan","volume":"2","author":"Cable","year":"2018","journal-title":"ACS Earth Space Chem."},{"issue":"28","key":"2026101508072986900_cit35","doi-asserted-by":"publisher","first-page":"5676","DOI":"10.1021\/acs.jpca.4c02360","article-title":"Neutron Vibrational\nSpectroscopic Study of the Acetylene: Ammonia (1:1) Cocrystal Relevant\nto Titan, Saturn\u2019s Moon","volume":"128","author":"Kramer","year":"2024","journal-title":"J. Phys. 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Comput. Chem."},{"issue":"15","key":"2026101508072986900_cit48","doi-asserted-by":"publisher","first-page":"1873","DOI":"10.1002\/jcc.20120","article-title":"Calculation of the\nVibration Frequencies of \u0391-quartz:\nThe Effect of Hamiltonian and Basis Set","volume":"25","author":"Zicovich-Wilson","year":"2004","journal-title":"J.\nComput. Chem."},{"issue":"16","key":"2026101508072986900_cit49","doi-asserted-by":"publisher","DOI":"10.1063\/1.4824442","article-title":"Ab Initio\nAnalytical Raman Intensities for Periodic Systems through a Coupled\nPerturbed Hartree-Fock\/Kohn-Sham Method in an Atomic Orbital Basis.\nI. Theory","volume":"139","author":"Maschio","year":"2013","journal-title":"J. Chem. Phys."},{"issue":"3072","key":"2026101508072986900_cit50","doi-asserted-by":"publisher","first-page":"401","DOI":"10.1038\/122401b0","article-title":"The Crystalline\nStructure of Benzene","volume":"122","author":"Cox","year":"1928","journal-title":"Nature"},{"issue":"2","key":"2026101508072986900_cit51","doi-asserted-by":"publisher","first-page":"444","DOI":"10.1063\/1.1713333","article-title":"Stability of a Planar\nInterface During Solidification\nof a Dilute Binary Alloy","volume":"35","author":"Mullins","year":"1964","journal-title":"J. Appl. 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Phys."}],"container-title":["The Journal of Physical\nChemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.6c04868","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/41\/8138\/68631933\/acs.jpca.6c04868.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/41\/8138\/68631933\/acs.jpca.6c04868.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T12:12:28Z","timestamp":1792066348000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article\/130\/41\/8138\/5437275\/Raman-Spectroscopic-Characterization-of-the"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,23]]},"references-count":58,"journal-issue":{"issue":"41","published-online":{"date-parts":[[2026,9,23]]},"published-print":{"date-parts":[[2026,10,15]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.6c04868","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.15006373\/v1","asserted-by":"object"}]},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,23]]}}}