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The structures of DBC, BCC, and PBMP have been resolved via spectrometric methods. Moreover, the crystal structure of PBMP is determined by the single-crystal X-ray diffraction (SC-XRD) technique, which revealed that the PBMP molecular assembly is stabilized by the intermolecular C\u2013H\u00b7\u00b7\u00b7O bonding and C\u2013O\u00b7\u00b7\u00b7\u03c0 and weak T-shaped offset \u03c0\u00b7\u00b7\u00b7\u03c0 stacking interactions. The Hirshfeld surface analysis (HSA) of the PBMP crystal structure was performed as well, and the results were compared with the results of DBC and BCC. The density functional theory (DFT) study results revealed that the longer conjugated molecule of PBMP has smaller but still quite significant HOMO\u2013LUMO gaps compared to the smaller molecules of BCC and DBC. The natural population analysis (NPA) and natural bonding orbital (NBO) analysis were performed. Accordingly, the hydrogen bonding and dipole\u2013dipole interactions stabilize the crystal structures of these compounds. Additionally, the NBO analysis showed numerous high-energy stabilizing interactions for the PBMP compound due to the presence of numerous delocalized and relatively easily polarizable \u03c0-electrons, thus implying its significant thermodynamic stability. According to the global reactivity parameter (GRP) analysis, the compounds BCC and DBC are relatively stable in redox processes and have high thermodynamic stability and relatively lower reactivity in general. The molecular electrostatic potential (MEP) analysis results imply potential formation of the intermolecular hydrogen bonding and dispersion interactions, which stabilizes the crystal structures of these compounds.<\/jats:p>","DOI":"10.1021\/acsomega.2c05441","type":"journal-article","created":{"date-parts":[[2022,10,20]],"date-time":"2022-10-20T03:54:44Z","timestamp":1666238084000},"page":"39294-39309","source":"Crossref","is-referenced-by-count":32,"title":["Synthesis, Structural,\nand Intriguing Electronic Properties\nof Symmetrical Bis-Aryl-\u03b1,\u03b2-Unsaturated Ketone Derivatives"],"prefix":"10.1021","volume":"7","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2914-0934","authenticated-orcid":true,"given":"Akbar","family":"Ali","sequence":"first","affiliation":[{"name":"Government College University , , ,","place":["Faisalabad, Pakistan, 38040"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6663-8777","authenticated-orcid":true,"given":"Muhammad","family":"Ashfaq","sequence":"additional","affiliation":[{"name":"University of Sargodha , , ,","place":["Sargodha, Pakistan, 40100"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zia Ud","family":"Din","sequence":"additional","affiliation":[{"name":"Universidade Federal de Sa\u0303o Carlos , , CP 676 , , ,","place":["Sa\u0303o Carlos, SP, Brazil, 13.565-905"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1672-8955","authenticated-orcid":true,"given":"Muhammad","family":"Ibrahim","sequence":"additional","affiliation":[{"name":"Government College University , , ,","place":["Faisalabad, Pakistan, 38040"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1899-5689","authenticated-orcid":true,"given":"Muhammad","family":"Khalid","sequence":"additional","affiliation":[{"name":"Khwaja Fareed University of Engineering & Information Technology , , ,","place":["Rahim Yar Khan, Pakistan, 64200"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammed A.","family":"Assiri","sequence":"additional","affiliation":[{"name":"King Khalid University , , P. O. Box 9004, ,","place":["Abha, Saudi Arabia, 61514"]},{"name":"King Khalid University , , P.O. Box 9004, ,","place":["Abha, Saudi Arabia, 61413"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arish","family":"Riaz","sequence":"additional","affiliation":[{"name":"Government College University , , ,","place":["Faisalabad, Pakistan, 38040"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad Nawaz","family":"Tahir","sequence":"additional","affiliation":[{"name":"University of Sargodha , , ,","place":["Sargodha, Pakistan, 40100"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Edson","family":"Rodrigues-Filho","sequence":"additional","affiliation":[{"name":"Universidade Federal de Sa\u0303o Carlos , , CP 676 , , ,","place":["Sa\u0303o Carlos, SP, Brazil, 13.565-905"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Imran","sequence":"additional","affiliation":[{"name":"King Khalid University , , P. O. Box 9004, ,","place":["Abha, Saudi Arabia, 61514"]},{"name":"King Khalid University , , P.O. Box 9004, ,","place":["Abha, Saudi Arabia, 61413"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8857-3118","authenticated-orcid":true,"given":"Aleksey","family":"Kuznetsov","sequence":"additional","affiliation":[{"name":"Universidad Te\u0301cnica Federico Santa Mari\u0301a , , Av. Santa Mari\u0301a 6400 , ,","place":["Vitacura, Chile, 7660251"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2022,10,20]]},"reference":[{"key":"2026081709240546200_cit1a","doi-asserted-by":"publisher","first-page":"282","DOI":"10.1016\/j.ejmech.2013.11.011","article-title":"Synthesis and evaluation of the antiparasitic activity\nof bis-(arylmethylidene) cycloalkanones","volume":"71","author":"Braga","year":"2014","journal-title":"Eur.\nJ. Med. 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