{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,26]],"date-time":"2025-10-26T21:40:25Z","timestamp":1761514825510,"version":"3.40.5"},"reference-count":49,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2021,10,19]],"date-time":"2021-10-19T00:00:00Z","timestamp":1634601600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient\u00edfico y Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["1181504","1201436"],"award-info":[{"award-number":["1181504","1201436"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2022,1,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>In the current work, the authors analyzed and compared the chemical behavior of some (anti)aromatic compounds. The species selected are benzene and cyclobutadiene as the aromatic and antiaromatic classical examples, respectively. Next, the anion <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc26769-math-0001.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc26769:jcc26769-math-0001\"\/>, which is the first all\u2010metal molecule catalogued as aromatic and its non\u2010metallic isoelectronic analog, <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc26769-math-0002.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc26769:jcc26769-math-0002\"\/> were also analyzed. The antiaromatic clusters <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc26769-math-0003.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc26769:jcc26769-math-0003\"\/> and <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc26769-math-0004.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc26769:jcc26769-math-0004\"\/> were studied in form of lithium salts. And the end, the non\u2010planar <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc26769-math-0005.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc26769:jcc26769-math-0005\"\/> boron cluster and its isoelectronic analogs (<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc26769-math-0006.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc26769:jcc26769-math-0006\"\/> and <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc26769-math-0007.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc26769:jcc26769-math-0007\"\/>) were considered for being analyzed under the same criterium. The analysis was realized employing the following descriptors: molecular electrostatic potential and local hyper\u2010softness to get insights concerning local reactivity when facing reagents leading to ionic or covalent interactions. The results show that all the molecules analyzed presented some specific variations in their respective local reactivity despite being labeled as aromatic compounds. This analysis provides a notion that the local reactivity is more based on the nature of the atoms and the molecular geometry than the aromatic character by itself.<\/jats:p>","DOI":"10.1002\/jcc.26769","type":"journal-article","created":{"date-parts":[[2021,10,21]],"date-time":"2021-10-21T10:04:10Z","timestamp":1634810650000},"page":"29-42","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Analysis in silico of chemical reactivity employing the local hyper\u2010softness in some classic aromatic compounds, boron aromatic clusters and all\u2010metal aromatic clusters"],"prefix":"10.1002","volume":"43","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2769-7640","authenticated-orcid":false,"given":"Jorge I.","family":"Mart\u00ednez\u2010Araya","sequence":"first","affiliation":[{"name":"Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas Universidad Andres Bello (UNAB)  Santiago Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5655-107X","authenticated-orcid":false,"given":"Rafael","family":"Islas","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas Universidad Andres Bello (UNAB)  Santiago Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2021,10,19]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1351\/pac199971101919"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.291.5505.859"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct700009k"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201001275"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4CC02225D"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP01844A"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4CC03698K"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/c2cp42210g"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic901410h"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/ar200117a"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(73)85188-7"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-002-0363-9"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-003-0533-4"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.19"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(79)87077-3"},{"volume-title":"Density\u2010Functional Theory of Atoms and Molecules","year":"1989","author":"Parr R. 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