{"paper":{"title":"Computational Studies on Structural and Excited State Properties of Modified Chlorophyll f with Various Axial Ligands","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Ganga Periyasamy, S R K Chaitanya Sharma Y, Swapan K Pati","submitted_at":"2013-06-21T05:34:22Z","abstract_excerpt":"Time Dependent Density Functional Theory (TDDFT) calculations have been used to understand the excited state properties of \"modified-chlorophyll\" f ('Chlide' f), Chlide a, Chlide b and axial ligated (with Imidazole, H2O, CH3OH, CH3COOH, C6H5OH) Chlide f molecules. The computed differences among the Qx, Qy, Bx and By band absorbance wavelengths of Chlide a, b and f molecules are found to be comparable with the experimentally observed shifts for these bands in 'chlorophyll' a ('chl' a), chl b and chl f molecules. Our computations provide an evidence that the red shift in Qy band of chl f is due "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1306.5050","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}