Abstract
In this work, we report a theoretical study on the structural, vibrational, and electronic properties of 4-((furan-2-ylmethyl)sulfonyl)-substituted zinc(II) phthalocyanine. We start to study the performance of DFT functionals for the unsubstituted systems using the B97D3, B3LYP, M06-2X, PBE1PBE, and BMK functionals. The B97D3 functional with a dispersion correction is in good agreement with the theoretical and experimental results, which suggests that the D3 dispersion plays an essential role in the study of different properties of zinc phthalocyanine. Using the B97D3 functional with def2 TZVP for Zn and 6-311+G(d,p) for the other atoms, we determine the structural, vibrational, and electronic properties of 4-((furan-2-ylmethyl)sulfonyl)-substituted zinc(II) phthalocyanine. We notice that the HOMO is localized on both substituent and zinc(II) phthalocyanine but the LUMO is the same as in the unsubstituted compound. This demonstrates a higher absorption wavelength in agreement with the experimental results of this substituted system.
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.
