Theoretical Study for Chemical Reactivity Descriptors of Tetrathiafulvalene in gas phase and solvent phases based on Density Functional Theory

Hanaa Shahab; yousif husain

Volume 3, Issue 2 , September 2021, , Pages 167-173

  The aim of the study is to investigate the effects of solvent polarity on the frontier molecular orbitals energy gap and global chemical reactivity of Tetrathiafulvalene in order to understand the stability and reactivity of Tetrathiafulvalene in a different solvent medium. Density functional theory ...  Read More