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These complexes have smaller HOMO\u2010LUMO energy gaps (3.39\u20133.96\u2005eV) than pristine <jats:bold>1<\/jats:bold> (6.61\u2005eV). Further, the energy gap can be tuned by changing the number of benzene rings of these diimides. Remarkably, these proposed complexes possess considerable first hyperpolarizabilities (<jats:italic>\u03b2<\/jats:italic><jats:sub>0<\/jats:sub>) (4865\u20136921\u2005a.u.), and the regularity of the <jats:italic>\u03b2<\/jats:italic><jats:sub>0<\/jats:sub> values remained the same in the gas phase and toluene solvent conditions. There is an inverse relationship between the energy gap and the polarizability\/first hyperpolarizability. In addition, absorption spectra, frontier molecular orbitals, and hole electron distributions were obtained using time\u2010dependent density functional theory calculations to emphasize the relationship between structure and properties. Ultraviolet\u2010Visible absorption spectra reveals that all complexes show satisfying IR working regions. Further analysis of the first hyperpolarizability density reveals the nature of the excellent NLO properties of the studied systems. This study can provide valuable insights for the development of potential high\u2010performance NLO molecules.<\/jats:p>","DOI":"10.1002\/cphc.202400035","type":"journal-article","created":{"date-parts":[[2024,4,1]],"date-time":"2024-04-01T04:58:37Z","timestamp":1711947517000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Electronic and Nonlinear Optical Properties of B(III)\u2010Submonoazaporphyrin\u2010\u03c0\u2010Diimide Compounds: A Density Functional Theory Study"],"prefix":"10.1002","volume":"25","author":[{"given":"Ting\u2010Ting","family":"Liu","sequence":"first","affiliation":[{"name":"Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education &amp; School of Chemistry and Materials Science of Shanxi Normal University  Taiyuan 030032 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2360-3034","authenticated-orcid":false,"given":"Na","family":"Hou","sequence":"additional","affiliation":[{"name":"Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education &amp; School of Chemistry and Materials Science of Shanxi Normal University  Taiyuan 030032 China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2024,4,24]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200503426"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja0712120"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja069324z"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00403"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr400088w"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.0c01646"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2023.215325"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP03725J"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c01671"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8QO00256H"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.dyepig.2018.04.053"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.2c00830"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b11201"},{"key":"e_1_2_8_14_1","first-page":"1","author":"Bao S. 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