Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT

A detailed investigation of the structure, electronic, spectroscopic, and optical properties of a series of transition metal-doped tetraphenylporphyrins (TM-TPP; TM = Fe, Co, Ni, Cu and Zn) is performed under density functional framework. The structure and stability of tetraphenylporphyrin (TPP) and...

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Veröffentlicht in:	Journal of molecular modeling 2018-09, Vol.24 (9), p.239-7, Article 239
Hauptverfasser:	Shah, E. V., Kumar, V., Sharma, B. K., Rajput, K., Chaudhary, V. P., Roy, D. R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption spectra Characterization and Evaluation of Materials Chemical synthesis Chemistry Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday Chemistry and Materials Science Cobalt Computer Appl. in Life Sciences Computer Applications in Chemistry Copper Density functional theory International Conference on Systems and Processes in Physics Iron Molecular Medicine Molecular orbitals Nickel Optical materials Optical properties Optoelectronics Organic chemistry Original Paper Structural stability Theoretical and Computational Chemistry Transition metals Zinc
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