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DFT Study of Alkynyl Porphyrin Dimers and Brominated Tetraphenyl Porphyrins

Published online by Cambridge University Press:  03 September 2012

Zhiqiang Wang ,
Paul Day ,
Ruth Pachter  and
Daniel G. McLean
Zhiqiang Wang
Affiliation:
Materials Directorate, Wright Laboratory, WL/MLPJ Wright-Patterson Air Force Base, Ohio 45433–7702
Paul Day
Affiliation:
Materials Directorate, Wright Laboratory, WL/MLPJ Wright-Patterson Air Force Base, Ohio 45433–7702
Ruth Pachter
Affiliation:
Materials Directorate, Wright Laboratory, WL/MLPJ Wright-Patterson Air Force Base, Ohio 45433–7702
Daniel G. McLean
Affiliation:
Science Applications International Corp., Dayton, OH 45431
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Abstract

Geometry optimizations and electronic structure calculations using Density Functional Theory (DFT) are reported for tetra-acetylene porphyrins (TAP), their dimers, and octabromotetraphenyl porphyrins (OBP). The acetylene group contributes to the π-electron conjugation along the porphyrin ring for the HOMO and LUMO, and reduces significantly the HOMO-LUMO gap. The gap is further reduced in dimers. The planar geometry of the TAP dimer has a lower energy than the non-planar one. The geometry of H2OBP is found to be non-planar, and the distortion of porphyrin ring is shown to be closely related to the HOMO-LUMO gap.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 479: Symposium S – Materials for Optical Limiting II , 1997 , 331
Copyright
Copyright © Materials Research Society 1997

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