Toward simple model for the production of lithium phthalocyanine (LiPc) nanoflake through hydrogen transfer processes

Publication date: Available online 23 July 2019Source: Computational and Theoretical ChemistryAuthor(s): Samireh Gohari, Ladan Edjlali, Esmail Vessally, Moosa Es'haghi, Moein GoodarziAbstractThe interesting and unique properties of metal phthalocyanine (MPc) have increased the interest of theoretical and experimental researchers to use the MPc molecules as organic compounds in different reactions. Among different MPc molecules, researchers have had relatively less attention to lithium metal (Li) as lithium phthalocyanine (LiPc). Hereby, we have designed the simple model to produce the LiPc based on the metal free phthalocyanine (H2Pc) backbone at the density functional theory (DFT) framework. This is achieved by addition of sulfur (S) atom to the Li@H2Pc system. Our results show that the presence of the S atom leads to formation of the LiPc product due to two sequential hydrogen transfers from the H2Pc backbone to the S atom through low energy barriers. Note that the present computational work opens effective and new way toward production of lithium phthalocyanine (LiPc) nanoflake.Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research