{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["8(8)"],"submitter":["Yadav SK"],"pubmed_abstract":["Organic compound-based nonlinear optical (NLO) materials have sparked a lot of attention due to their multitude of applications and shorter optical response times than those of inorganic NLO materials. In the present investigation, we designed exo-exo-tetracyclo[6.2.1.1<sup>3,6</sup>.0<sup>2,7</sup>]dodecane (TCD) derivatives, which were obtained by replacing H atoms of methylene bridge carbon with alkali metals (Li, Na, and K). It was observed that upon the substitution of alkali metals at bridging CH<sub>2</sub> carbon, absorption within the visible region occurred. Moving from <b>1</b> to <b>7</b> derivatives, the maximum absorption wavelength of the complexes exhibited a red shift. The designed molecules showed a high degree of intramolecular charge transfer (ICT) and excess electrons "],"journal":["ACS omega"],"pagination":["7978-7988"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9979228"],"repository":["biostudies-literature"],"pubmed_title":["Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective."],"pmcid":["PMC9979228"],"pubmed_authors":["Yadav SK","Bhunia S","Singh A","Kumar R","Seth R"],"additional_accession":[]},"is_claimable":false,"name":"Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective.","description":"Organic compound-based nonlinear optical (NLO) materials have sparked a lot of attention due to their multitude of applications and shorter optical response times than those of inorganic NLO materials. In the present investigation, we designed exo-exo-tetracyclo[6.2.1.1<sup>3,6</sup>.0<sup>2,7</sup>]dodecane (TCD) derivatives, which were obtained by replacing H atoms of methylene bridge carbon with alkali metals (Li, Na, and K). It was observed that upon the substitution of alkali metals at bridging CH<sub>2</sub> carbon, absorption within the visible region occurred. Moving from <b>1</b> to <b>7</b> derivatives, the maximum absorption wavelength of the complexes exhibited a red shift. The designed molecules showed a high degree of intramolecular charge transfer (ICT) and excess electrons ","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Feb","modification":"2025-05-29T22:03:23.117Z","creation":"2024-11-09T06:03:27.638Z"},"accession":"S-EPMC9979228","cross_references":{"pubmed":["36872966"],"doi":["10.1021/acsomega.2c07743"]}}