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This work compares ANT\u2013IND and ANT\u2013DMNAF, which differ in donor environment, to identify how the medium controls absorption and static first hyperpolarizability. Solvation red-shifts the principal UV band by about 14\u00a0nm and substantially increases the computed nonlinear optical response. Methanol-optimized ANT\u2013DMNAF reaches\n                      <jats:inline-formula>\n                        <jats:alternatives>\n                          <jats:tex-math>$${\\beta}_{\\parallel }=10269 a.u. (88.7\\times {10}^{-30} esu)$$<\/jats:tex-math>\n                          <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                            <mml:mrow>\n                              <mml:msub>\n                                <mml:mi>\u03b2<\/mml:mi>\n                                <mml:mo>\u2016<\/mml:mo>\n                              <\/mml:msub>\n                              <mml:mo>=<\/mml:mo>\n                              <mml:mn>10269<\/mml:mn>\n                              <mml:mi>a<\/mml:mi>\n                              <mml:mo>.<\/mml:mo>\n                              <mml:mi>u<\/mml:mi>\n                              <mml:mo>.<\/mml:mo>\n                              <mml:mrow>\n                                <mml:mo>(<\/mml:mo>\n                                <mml:mn>88.7<\/mml:mn>\n                                <mml:mo>\u00d7<\/mml:mo>\n                                <mml:msup>\n                                  <mml:mrow>\n                                    <mml:mn>10<\/mml:mn>\n                                  <\/mml:mrow>\n                                  <mml:mrow>\n                                    <mml:mo>-<\/mml:mo>\n                                    <mml:mn>30<\/mml:mn>\n                                  <\/mml:mrow>\n                                <\/mml:msup>\n                                <mml:mi>e<\/mml:mi>\n                                <mml:mi>s<\/mml:mi>\n                                <mml:mi>u<\/mml:mi>\n                                <mml:mo>)<\/mml:mo>\n                              <\/mml:mrow>\n                            <\/mml:mrow>\n                          <\/mml:math>\n                        <\/jats:alternatives>\n                      <\/jats:inline-formula>\n                      , exceeding ANT\u2013IND under the same conditions and indicating a solvent-dependent crossover in the computed NLO ranking.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>Gas-phase and solvated geometries were optimized with density functional theory at the CAM-B3LYP\/6\u201331\u2009+\u2009G(d,p) level using the SMD continuum model in Gaussian 16. Harmonic frequency calculations confirmed true minima. The six media considered comprise the gas phase plus five solvents: n-hexane, toluene, dichloromethane, methanol, and DMSO. Time-dependent DFT calculations with 30 excited states provided UV\u2013Vis spectra, and static dipole moments, isotropic polarizabilities, and first hyperpolarizabilities were obtained analytically. NLO properties were evaluated with both fixed gas-phase geometries (GasGeom) and solvent-relaxed geometries (SolvGeom); this comparison is used as a computational sensitivity analysis and not as an experimentally separable partition of the response.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1007\/s00894-026-07009-7","type":"journal-article","created":{"date-parts":[[2026,10,21]],"date-time":"2026-10-21T06:48:21Z","timestamp":1792565301000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Solvent effects on the electronic structure, excited states, and nonlinear optical properties of two anthracene-based chalcone derivatives: a DFT and TD-DFT study"],"prefix":"10.1007","volume":"32","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-8608-7839","authenticated-orcid":false,"given":"Renato","family":"Medeiros","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,10,21]]},"reference":[{"key":"7009_CR1","doi-asserted-by":"publisher","first-page":"25","DOI":"10.1021\/cr9000429","volume":"110","author":"LR Dalton","year":"2010","unstructured":"Dalton LR, Sullivan PA, Bale DH (2010) Electric field poled organic electro-optic materials: state of the art and future prospects. 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