nonlinear optic nlo properti organ metalorgan materi consider interest emerg optoelectron photon technolog much work has been carri out former materi latter one have receiv less attent till date herein densiti function theori dft studi combin effect transit metal chelat solvent polar first hyperpolariz 4methoxyacetophenon thiosemicarbazon maptsc report maptsc exhibit tautomer form higher optic nonlinear render it nlo respons polar solvent potenti switchabl our result have reveal signific modif first hyperpolariz maptsc upon complex differ transit metal chlorid presenc solvent vari dielectr constant therefor it secondord nlo respons high tunabl synergi transit metal chelat solvent polar maptsc it chlorid complex promis nlo materi becaus gasphas valu larger than those prototyp pushpul molecul para nitroanilin pna urea factor about 140176 19573724 respect factor great increas polar solvent medium moreov possess high optic transpar visibl region electromagnet spectrum which mitig transpar nonlinear tradeoff therebi increas likelihood broad band nlo respons

Nyiang Kennet Nkungli

Julius Numbonui Ghogomu

Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

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Journal of Theoretical Chemistry

Journal of Theoretical Chemistry

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Table of Contents: 2016

Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study