{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T00:37:43Z","timestamp":1791851863648,"version":"4.3.4"},"reference-count":106,"publisher":"Wiley","issue":"17","license":[{"start":{"date-parts":[[2022,7,19]],"date-time":"2022-07-19T00:00:00Z","timestamp":1658188800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001849","name":"Defence Research and Development Organisation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001849","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001413","name":"Indian Space Research Organisation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001413","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["aces.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry \u0097 An Asian Journal"],"published-print":{"date-parts":[[2022,9]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Novel 1,4\u2010disubstituted cubane derivatives have been designed and selected ones have been successfully synthesized and characterized by various analytical and spectroscopic techniques, including single\u2010crystal X\u2010ray analysis. A detailed computational study at B3LYP\/6\u2010311++G(d,p) level of theory revealed that all newly designed 1,4\u2010disubstituted cubane derivatives possess higher densities, higher density\u2010specific impulse and superior ballistic properties when compared to conventional fuels, for example, RP\u20101. These compounds also exhibit acceptable kinetic and thermodynamic stabilities which were evaluated in terms of their HOMO\u2010LUMO energy gap and bond dissociation energies, respectively, and are superior to TEX and many other compounds containing explosophoric groups. These results provide novel insights into the possible application of cubane\u2010based energetic materials.<\/jats:p>","DOI":"10.1002\/asia.202200489","type":"journal-article","created":{"date-parts":[[2022,6,29]],"date-time":"2022-06-29T11:53:34Z","timestamp":1656503614000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":20,"title":["Approaches to 1,4\u2010Disubstituted Cubane Derivatives as Energetic Materials: Design, Theoretical Studies and Synthesis"],"prefix":"10.1002","volume":"17","author":[{"given":"Sohan","family":"Lal","sequence":"first","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Bombay  Mumbai 400076 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Argha","family":"Bhattacharjee","sequence":"additional","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Bombay  Mumbai 400076 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arindrajit","family":"Chowdhury","sequence":"additional","affiliation":[{"name":"Department of Mechanical Engineering Indian Institute of Technology Bombay  Mumbai 400076 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Neeraj","family":"Kumbhakarna","sequence":"additional","affiliation":[{"name":"Department of Mechanical Engineering Indian Institute of Technology Bombay  Mumbai 400076 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8945-3932","authenticated-orcid":false,"given":"Irishi N. N.","family":"Namboothiri","sequence":"additional","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Bombay  Mumbai 400076 India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,7,19]]},"reference":[{"key":"e_1_2_8_1_1","unstructured":"J.\u2005P. Agrawal High Energy Materials; WILEY-VCH Verlag GmbH & Co.: Weinheim Germany 2010."},{"key":"e_1_2_8_2_1","unstructured":"\u00a0"},{"key":"e_1_2_8_3_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0040-6031(01)00805-X"},{"key":"e_1_2_8_4_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200704510"},{"key":"e_1_2_8_4_3","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200704510"},{"key":"e_1_2_8_5_2","doi-asserted-by":"publisher","DOI":"10.1039\/C9TA12704F"},{"key":"e_1_2_8_6_1","unstructured":"\u00a0"},{"key":"e_1_2_8_7_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201603951"},{"key":"e_1_2_8_7_3","doi-asserted-by":"publisher","DOI":"10.1002\/ange.201603951"},{"key":"e_1_2_8_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201804225"},{"key":"e_1_2_8_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.202001475"},{"key":"e_1_2_8_10_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.fpc.2021.09.005"},{"key":"e_1_2_8_11_1","unstructured":"\u00a0"},{"key":"e_1_2_8_12_2","doi-asserted-by":"publisher","DOI":"10.1021\/acsenergylett.6b00075"},{"key":"e_1_2_8_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.9b01506"},{"key":"e_1_2_8_14_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.1c03728"},{"key":"e_1_2_8_15_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-021-84562-6"},{"key":"e_1_2_8_16_1","unstructured":"\u00a0"},{"key":"e_1_2_8_17_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja01059a072"},{"key":"e_1_2_8_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/ejoc.201700427"},{"key":"e_1_2_8_19_1","unstructured":"\u00a0"},{"key":"e_1_2_8_20_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr00095a003"},{"key":"e_1_2_8_21_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr500523x"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhazmat.2007.05.075"},{"key":"e_1_2_8_23_1","unstructured":"\u00a0"},{"key":"e_1_2_8_24_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.198603121"},{"key":"e_1_2_8_24_3","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19860980405"},{"key":"e_1_2_8_25_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.tet.2004.06.100"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00955a056"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1134\/S1063783409030342"},{"key":"e_1_2_8_28_1","unstructured":"\u00a0"},{"key":"e_1_2_8_29_2","doi-asserted-by":"publisher","DOI":"10.1016\/0040-6031(86)85274-1"},{"key":"e_1_2_8_30_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo00109a030"},{"key":"e_1_2_8_31_2","doi-asserted-by":"publisher","DOI":"10.2514\/2.5155"},{"key":"e_1_2_8_32_2","doi-asserted-by":"publisher","DOI":"10.2514\/2.5632"},{"key":"e_1_2_8_33_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.tca.2009.10.015"},{"key":"e_1_2_8_34_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2012.05.033"},{"key":"e_1_2_8_35_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b00395"},{"key":"e_1_2_8_36_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201901086"},{"key":"e_1_2_8_37_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202001658"},{"key":"e_1_2_8_38_2","doi-asserted-by":"publisher","DOI":"10.1134\/S1070427221020063"},{"key":"e_1_2_8_39_1","unstructured":"\u00a0"},{"key":"e_1_2_8_40_2","doi-asserted-by":"publisher","DOI":"10.1039\/C6NJ02444K"},{"key":"e_1_2_8_41_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2018.07.016"},{"key":"e_1_2_8_42_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2019.115836"},{"key":"e_1_2_8_43_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2021.121508"},{"key":"e_1_2_8_44_1","unstructured":"\u00a0"},{"key":"e_1_2_8_45_2","unstructured":"P. E.Eaton N.Nodari C.Neri L.Cassar F.Monti F.Alberici European Patent EP0364051B1 1990;"},{"key":"e_1_2_8_46_2","unstructured":"P. E.Eaton F.Alberici L.Cassar F.Monti C.Neri N.Nodari US Patent US4943302\u2005A 1990."},{"key":"e_1_2_8_47_1","unstructured":"\u00a0"},{"key":"e_1_2_8_48_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-4095(200008)12:15<1143::AID-ADMA1143>3.0.CO;2-5"},{"key":"e_1_2_8_49_2","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3773(20000117)39:2<401::AID-ANIE401>3.0.CO;2-P"},{"key":"e_1_2_8_49_3","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3757(20000117)112:2<422::AID-ANGE422>3.0.CO;2-2"},{"key":"e_1_2_8_50_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00075a039"},{"key":"e_1_2_8_51_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo00175a044"},{"key":"e_1_2_8_52_2","doi-asserted-by":"publisher","DOI":"10.1002\/poc.404"},{"key":"e_1_2_8_53_2","first-page":"1","author":"Liu M.-H.","year":"2019","journal-title":"Int. J. Quantum Chem."},{"key":"e_1_2_8_54_1","unstructured":"\u00a0"},{"key":"e_1_2_8_55_2","doi-asserted-by":"publisher","DOI":"10.3987\/COM-89-5192"},{"key":"e_1_2_8_56_2","doi-asserted-by":"publisher","DOI":"10.1002\/prep.201400195"},{"key":"e_1_2_8_57_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo00292a015"},{"key":"e_1_2_8_58_2","doi-asserted-by":"crossref","unstructured":"J.\u2005P. Agrawal R.\u2005D. Hodgson Organic Chemistry of Explosives Wiley: New York2007;","DOI":"10.1002\/9780470059364"},{"key":"e_1_2_8_59_2","doi-asserted-by":"publisher","DOI":"10.1055\/s-0033-1341251"},{"key":"e_1_2_8_60_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.8b03107"},{"key":"e_1_2_8_61_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.8b02000"},{"key":"e_1_2_8_62_1","doi-asserted-by":"publisher","DOI":"10.1002\/minf.202000190"},{"key":"e_1_2_8_63_1","doi-asserted-by":"publisher","DOI":"10.1055\/s-1990-21231"},{"key":"e_1_2_8_64_1","unstructured":"\u00a0"},{"key":"e_1_2_8_65_2","doi-asserted-by":"publisher","DOI":"10.1080\/00397918908054549"},{"key":"e_1_2_8_66_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201704344"},{"key":"e_1_2_8_67_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.8b03721"},{"key":"e_1_2_8_68_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.0c01142"},{"key":"e_1_2_8_69_2","doi-asserted-by":"publisher","DOI":"10.1055\/s-0040-1707884"},{"key":"e_1_2_8_70_1","unstructured":"\u00a0"},{"key":"e_1_2_8_71_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.tca.2013.03.044"},{"key":"e_1_2_8_72_2","doi-asserted-by":"publisher","DOI":"10.1002\/asia.201402607"},{"key":"e_1_2_8_73_2","doi-asserted-by":"publisher","DOI":"10.1039\/C5TA05380C"},{"key":"e_1_2_8_74_2","doi-asserted-by":"publisher","DOI":"10.1002\/ajoc.202000494"},{"key":"e_1_2_8_75_2","doi-asserted-by":"publisher","DOI":"10.1039\/D0QO01084G"},{"key":"e_1_2_8_76_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp511756v"},{"key":"e_1_2_8_77_1","unstructured":"\u00a0"},{"key":"e_1_2_8_78_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhazmat.2004.04.003"},{"key":"e_1_2_8_79_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhazmat.2011.03.043"},{"key":"e_1_2_8_80_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4TA01879F"},{"key":"e_1_2_8_81_1","unstructured":"M.\u2005J. Frisch G.\u2005W. Trucks H.\u2005B. Schlegel G.\u2005E. Scuseria M.\u2005A. Robb J.\u2005R. Cheeseman G. Scalmani V. Barone B. Mennucci G.\u2005A. Petersson H. Nakatsuji M.\u2005L. Caricato X.\u2005H.\u2005P. Hratchian A.\u2005F. Izmaylov J. Bloino G. Zheng J.\u2005L. Sonnenberg M. Hada M. Ehara K. Toyota R. Fukuda J. Hasegawa M. Ishida T. Nakajima Y. Honda O. Kitao H. Nakai T. Vreven J.\u2005A. Montgomery Jr. J.\u2005E. Peralta F. Ogliaro M. Bearpark J.\u2005J. Heyd E. Brothers K.\u2005N. Kudin V.\u2005N. Staroverov R. Kobayashi J. Normand K. Raghavachari A. Rendell J.\u2005C. Burant S.\u2005S. Iyengar J. Tomasi M. Cossi N. Rega N.\u2005J. Millam M. Klene J.\u2005E. Knox J.\u2005B. Cross V. Bakken C. Adamo J. Jaramillo R. Gomperts R.\u2005E. Stratmann O. Yazyev A.\u2005J. Austin R. Cammi C. Pomelli J.\u2005W. Ochterski R.\u2005L. Martin K. Morokuma V.\u2005G. Zakrzewski G.\u2005A. Voth P. Salvador J.\u2005J. Dannenberg S. Dapprich A.\u2005D. Daniels \u00d6. Farkas J.\u2005B. Foresman J.\u2005V. Ortiz J. Cioslowski D.\u2005J. Fox Revision D.01 ed. Gaussian Inc. Wallingford CT 2013."},{"key":"e_1_2_8_82_1","unstructured":"\u00a0"},{"key":"e_1_2_8_83_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2007.05.001"},{"key":"e_1_2_8_84_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp9613753"},{"key":"e_1_2_8_85_1","unstructured":"S. Gordon B.\u2005J. McBride Computer Program for Calculation of Complex Chemical Equilibrium Compositions and Applications inNASA Reference Publication1311 1996."},{"key":"e_1_2_8_86_1","unstructured":"NIST Chemistry Webbook Available from:http:\/\/webbook.nist.gov\/chemistry\/."},{"key":"e_1_2_8_87_1","doi-asserted-by":"crossref","unstructured":"J. Akhavan The Chemistry of Explosives 2ndEd.Royal Society of Chemistry Cambridge2004.","DOI":"10.1039\/9781847552020"},{"key":"e_1_2_8_88_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1667908"},{"key":"e_1_2_8_89_1","unstructured":"\u00a0"},{"key":"e_1_2_8_90_2","doi-asserted-by":"publisher","DOI":"10.3987\/COM-89-5192"},{"key":"e_1_2_8_91_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889804017832"},{"key":"e_1_2_8_92_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2015.01.015"},{"key":"e_1_2_8_93_2","doi-asserted-by":"publisher","DOI":"10.1002\/prep.201400195"},{"key":"e_1_2_8_94_2","unstructured":"B.\u2005M. Dobratz P.\u2005C. Crawford LLNL Explosives Handbook Properties of Chemical Explosives and Explosive Simulants UCRL-52997 1985."},{"key":"e_1_2_8_95_1","unstructured":"\u00a0"},{"key":"e_1_2_8_96_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo00175a044"},{"key":"e_1_2_8_97_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF02495563"},{"key":"e_1_2_8_98_1","doi-asserted-by":"publisher","DOI":"10.1021\/jo00836a062"},{"key":"e_1_2_8_99_1","unstructured":"\u00a0"},{"key":"e_1_2_8_100_2","doi-asserted-by":"publisher","DOI":"10.1021\/op400181g"},{"key":"e_1_2_8_101_2","first-page":"1307","volume":"53","author":"Collin D.","year":"2020","journal-title":"Synthesis"},{"key":"e_1_2_8_102_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF00699835"}],"container-title":["Chemistry \u2013 An Asian Journal"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/asia.202200489","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/asia.202200489","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/aces.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/asia.202200489","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,8]],"date-time":"2025-10-08T14:19:59Z","timestamp":1759933199000},"score":1,"resource":{"primary":{"URL":"https:\/\/aces.onlinelibrary.wiley.com\/doi\/10.1002\/asia.202200489"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,7,19]]},"references-count":106,"journal-issue":{"issue":"17","published-print":{"date-parts":[[2022,9]]}},"alternative-id":["10.1002\/asia.202200489"],"URL":"https:\/\/doi.org\/10.1002\/asia.202200489","archive":["Portico"],"relation":{},"ISSN":["1861-4728","1861-471X"],"issn-type":[{"value":"1861-4728","type":"print"},{"value":"1861-471X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,7,19]]},"assertion":[{"value":"2022-05-12","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2022-07-19","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202200489"}}