TY - JOUR
T1 - Novel bis(benzothiazole-oxime)-based Pd(II)-complex
T2 - synthesis, characterization, quantum chemical calculations, and catalytic significance in Suzuki–Miyaura and Heck–Mizoroki cross coupling reactions
AU - Darweesh, Ahmed F.
AU - Mansour, Ahmed M.
AU - Elwahy, Ahmed H.M.
N1 - Publisher Copyright:
© 2016, Springer-Verlag Wien.
PY - 2016/7/1
Y1 - 2016/7/1
N2 - Abstract: In the present work, a novel binuclear benzothiazole-oxime Pd(II) complex was synthesized, characterized (elemental analysis, infrared spectroscopy, thermogravimetric analysis, ultraviolet–visible spectroscopy, nuclear magnetic resonance, and conductance measurements), and explored for its catalytic activity in Suzuki–Miyaura and Heck–Mizoroki cross-coupling reactions of different aryl- and heteroaryl halides with arylboronic acids and styrene, respectively, using the microwave irradiation conditions. The electronic arrangement, type of hybridization, and nature of bonding in the Pd-complex were investigated by natural bond orbital analysis. Time-dependent density functional theory calculations were carried out to understand the electronic transitions in the related experimental observations. Graphical abstract: [Figure not available: see fulltext.]
AB - Abstract: In the present work, a novel binuclear benzothiazole-oxime Pd(II) complex was synthesized, characterized (elemental analysis, infrared spectroscopy, thermogravimetric analysis, ultraviolet–visible spectroscopy, nuclear magnetic resonance, and conductance measurements), and explored for its catalytic activity in Suzuki–Miyaura and Heck–Mizoroki cross-coupling reactions of different aryl- and heteroaryl halides with arylboronic acids and styrene, respectively, using the microwave irradiation conditions. The electronic arrangement, type of hybridization, and nature of bonding in the Pd-complex were investigated by natural bond orbital analysis. Time-dependent density functional theory calculations were carried out to understand the electronic transitions in the related experimental observations. Graphical abstract: [Figure not available: see fulltext.]
KW - Catalysis
KW - Coordination chemistry
KW - Density functional theory
KW - Microwave assisted synthesis
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U2 - 10.1007/s00706-015-1633-2
DO - 10.1007/s00706-015-1633-2
M3 - Article
AN - SCOPUS:84954310011
SN - 0026-9247
VL - 147
SP - 1197
EP - 1205
JO - Monatshefte fur Chemie
JF - Monatshefte fur Chemie
IS - 7
ER -