First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals
| Autor: | Ria Sinha Roy, Prasanta K. Nandi, Avijit Mondal |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Cyanide
Hyperpolarizability 02 engineering and technology 010402 general chemistry Ring (chemistry) 01 natural sciences Catalysis Inorganic Chemistry Metal chemistry.chemical_compound Computational chemistry Physical and Theoretical Chemistry Alkaline earth metal Organic Chemistry Charge density 021001 nanoscience & nanotechnology Alkali metal 0104 chemical sciences Computer Science Applications Cyclooctatetraene Computational Theory and Mathematics chemistry visual_art visual_art.visual_art_medium Physical chemistry 0210 nano-technology |
| Zdroj: | Journal of molecular modeling. 23(3) |
| ISSN: | 0948-5023 |
| Popis: | In the present investigation, the first hyperpolarizability of alkali and alkaline earth metal derivatives of cyclooctatetraene (COT) has been calculated using BHHLYP and CAM-B3LYP functional for 6-311++G(d,p), 6-311++G(3df,3pd), and aug-pc 2 basis sets. Introduction of Na/K atoms at the axial position of COT and Li, Na, K/Be, Mg, Ca metal atoms and cyanide groups at the equatorial sites leads to lager enhancement of first hyperpolarizability. The ring charge density can account for the variation of first hyperpolarizability. The two state model has been invoked to explain the variation of first hyperpolarizability. |
| Databáze: | OpenAIRE |
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