Iridium complexes as catalysts in the hydrogen transfer of isopropanol to acetophenone: Ligand effects and DFT studies

Single-Walled Carbon Nanotube Supported PtNi Nanoparticles (PtNi@SWCNT) Catalyzed Oxidation of Benzyl Alcohols to the Benzaldehyde Derivatives in Oxygen Atmosphere

“…As a matter of fact, our group carried out serious studies on hydrogenation reactions [30][31][32] The alcohol derivatives such as glycerol [33][34][35] , isopropanol 36,37 and ethanol 38 have attracted interest as green type alternative hydrogen sources [39][40][41] .…”

DFT evaluation of the effects of OH, NH2 and Br substituents on the properties of 2,2′-bipyridine derivatives

“…2,2 -Bipyridine is a N-donor organic molecule that consists of two pyridine rings linked together by single C-C bond [1,2]. The presence of lone pairs of electrons on both nitrogen atoms makes 2,2 -bipyridine basic and as such, functions as a bidentate ligand by donating these lone pairs electrons to a transition metal [3]. Bipyridines have a long history of being used in forming a variety of transition metal complexes for both catalysis and material applications, [4][5][6][7][8][9] but their chemistry is less studied compared to phosphine [10].…”

“…Bipyridines have a long history of being used in forming a variety of transition metal complexes for both catalysis and material applications, [4][5][6][7][8][9] but their chemistry is less studied compared to phosphine [10]. 2,2 -Bipyridine was found to give excellent results when used as a ligand in homogenous catalytic transfer hydrogenation of acetophenone [3]. In another report, its derivatives were applied in different catalytic reactions ranging from C-H borylation reaction to alkyl halides and CO 2 reduction [11][12][13][14][15][16] as well as in photocatalysis [17][18][19].…”

“…Nevertheless, the use of a specific ligand for catalyst design is a subject of compatibility with the metal centre [3]. A right combination gives a highly efficient catalytic system.…”

“…Hence, investigating the overall effects that these substituents have on the properties of the resulting BPD would be a significant contribution to the ever dynamic field of catalysis where the bipyridine complexes are important catalysts. Moreover, this task can be effectively undertaken theoretically using Density Functional Theory (DFT) which has proved to be a useful tool in understanding catalysis at molecular level [3]. It is on this premise that we intend to study the effect of -OH, -NH 2 (EDS) and -Br (EWS) on the structural and electronic properties of 2,2 -bipyridine using DFT approach.…”