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These chromophores were obtained by regioselective N(1) monomethylation by methyl methanesulfonate of the pyrimidine core. Linear optical properties were studied experimentally and electronic properties were further completed by (TD)\u2010DFT calculations. The second\u2010order nonlinear optical (NLO) properties were also studied using electric field induced second harmonic generation (EFISH) method in chloroform, and all pyrimidinium salts exhibited <jats:italic>\u03bc\u03b2<jats:sub>0<\/jats:sub><\/jats:italic>&gt;1000\u00d710<jats:sup>\u221248<\/jats:sup>\u2005esu. The 2,4\u2010disubstituted pyrimidinium core is preferred over 4,6\u2010disubstitution as it enhances the NLO response and increases the dipole moment. (E,E)\u20102,4\u2010Bis[4\u2010(diphenylamino)styryl]\u20101\u2010methylpyrimidin\u20101\u2010ium methanesulfonate appears to be the best NLO\u2010phore in chloroform in the series (<jats:italic>\u03bc\u03b2<jats:sub>0<\/jats:sub><\/jats:italic>=2500\u00d710<jats:sup>\u221248<\/jats:sup>\u2005esu) and a figure of merit <jats:italic>\u03bc\u03b2<jats:sub>0<\/jats:sub><\/jats:italic>\/MW=3.4 10<jats:sup>\u221248<\/jats:sup>\u2005esu\u2009mol\u2009g<jats:sup>\u22121<\/jats:sup>.<\/jats:p>","DOI":"10.1002\/cplu.202100081","type":"journal-article","created":{"date-parts":[[2021,4,29]],"date-time":"2021-04-29T04:05:11Z","timestamp":1619669111000},"page":"758-762","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":16,"title":["V\u2010Shaped Methylpyrimidinium Chromophores for Nonlinear Optics"],"prefix":"10.1002","volume":"86","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9226-7735","authenticated-orcid":false,"given":"Sylvain","family":"Achelle","sequence":"first","affiliation":[{"name":"Univ Rennes CNRS Institut des Sciences Chimiques de Rennes-UMR6226  35000 Rennes France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Egor V.","family":"Verbitskiy","sequence":"additional","affiliation":[{"name":"I. 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