Abstract
The present work reports the findings of a quantum chemical study conducted in terms of density functional theory in order to analyze the parameters, such as bond length and angles, binding energy and vibrational frequencies, of CuIIBTAH complex isolatedly and of CuIIBTAH-O2 complex, aiming at assessing the catalytic activity of the complex in oxygen reduction reaction (ORR). The QTAIM and GAPT charges exhibited copper as electron acceptor and oxygen as electron donor during adsorption. The results show that CuIIBTAH-O2 complex can be used as a reference system to illustrate the importance of a redox pair of CuII/CuI and BTAH in ORR.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
