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To find the optimum coupling, four complexes are taken into consideration in this work, namely, benzene\u2013monofluorobenzene, benzene\u2013monochlorobenzene, benzene\u2013trifluorobenzene (Bz\u2013TFB), and benzene\u2013trichlorobenzene. Bz\u2013TFB has the highest rate of dissociation among all seven complexes, including Bz2, Bz\u2013HCB, and Bz\u2013HFB (HFB stands for hexafluorobenzene). The set of vibrational frequencies of Bz\u2013TFB is mainly the reason for this fast dissociation. The mass of chlorine in Bz\u2013HCB is optimized to match its vibrational frequencies similar to those of Bz\u2013TFB, and the dissociation of Bz\u2013HCB becomes faster. The power spectrum of Bz\u2013TFB, Bz\u2013HCB, and Bz\u2013HCB with the modified mass of chlorine is also computed to understand the extent of the said coupling in these complexes.<\/jats:p>","DOI":"10.1063\/5.0174748","type":"journal-article","created":{"date-parts":[[2024,1,10]],"date-time":"2024-01-10T10:54:16Z","timestamp":1704884056000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":5,"title":["On the intramolecular vibrational energy redistribution dynamics of aromatic complexes: A comparative study on C6H6\u2013C6H5Cl, C6H6\u2013C6H3Cl3, C6H6\u2013C6Cl6 and C6H6\u2013C6H5F, C6H6\u2013C6H3F3, C6H6\u2013C6F6"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-9904-8594","authenticated-orcid":false,"given":"Basudha","family":"Deb","sequence":"first","affiliation":[{"name":"Department of Chemistry, National Institute of Technology Meghalaya Bijni Complex 1 , Laitumkhrah, Shillong 793003, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-8158-390X","authenticated-orcid":false,"given":"Himashree","family":"Mahanta","sequence":"additional","affiliation":[{"name":"Department of Chemistry, National Institute of Technology Meghalaya Bijni Complex 1 , Laitumkhrah, Shillong 793003, India"},{"name":"Department of Chemistry, Assam Kaziranga University 2 , Koraikhowa, NH-37, Jorhat 785006, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0001-3167-8258","authenticated-orcid":false,"given":"Netra Prava","family":"Baruah","sequence":"additional","affiliation":[{"name":"Department of Chemistry, National Institute of Technology Meghalaya Bijni Complex 1 , Laitumkhrah, Shillong 793003, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maitjingshai","family":"Khardewsaw","sequence":"additional","affiliation":[{"name":"Department of Chemistry, National Institute of Technology Meghalaya Bijni Complex 1 , Laitumkhrah, Shillong 793003, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7074-1232","authenticated-orcid":false,"given":"Amit Kumar","family":"Paul","sequence":"additional","affiliation":[{"name":"Department of Chemistry, National Institute of Technology Meghalaya Bijni Complex 1 , Laitumkhrah, Shillong 793003, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2024,1,10]]},"reference":[{"key":"2024011010541388100_c1","doi-asserted-by":"publisher","first-page":"1210","DOI":"10.1002\/anie.200390319","volume":"42","year":"2003","journal-title":"Angew. 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