biostudies-literatureUnknown8(8)Yadav SKOrganic 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[6.2.1.1^3,6.0^2,7]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 CH₂ 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 ACS omega7978-7988https://www.ebi.ac.uk/biostudies/studies/S-EPMC9979228biostudies-literatureDesigning Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective.PMC9979228Yadav SKBhunia SSingh AKumar RSeth RfalseDesigning Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective.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[6.2.1.1^3,6.0^2,7]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 CH₂ 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 2023-01-01T00:00:00Z2023 Feb2025-05-29T22:03:23.117Z2024-11-09T06:03:27.638ZS-EPMC99792283687296610.1021/acsomega.2c07743