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PorphyStruct: A Digital Tool for the Quantitative Assignment of Non-Planar Distortion Modes in Four-Membered
Jens Krumsieck1, Martin Bröring1
1Institute for Inorganic and Analytical Chemistry, TU Braunschweig, Hagenring 30, 38102, Braunschweig, Germany.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|June 1, 2021
Summary
PorphyStruct is a new digital tool that analyzes non-planar distortion in porphyrinoids. It successfully quantifies distortions in corroles, revealing complex modes and enabling deeper structure-function analysis.
Area of Science:
- Computational Chemistry
- Structural Chemistry
- Molecular Modeling
Background:
- Porphyrinoids exhibit complex non-planar distortions affecting their properties.
- Quantitative analysis of these distortions is crucial for understanding structure-function relationships.
- Existing methods may not fully capture the diverse distortion modes in various porphyrinoids.
Purpose of the Study:
- Introduce PorphyStruct, a novel digital tool for analyzing non-planar distortion modes in porphyrinoids.
- Apply PorphyStruct to corrole structures and other related macrocycles.
- Provide a quantitative framework for describing out-of-plane atomic displacements.
Main Methods:
- Utilized the normal-coordinate structure decomposition (NSD) technique.
- Employed normal modes analogous to those established for porphyrins.
- Developed a digital tool (PorphyStruct) for quantitative analysis of distortion patterns.
Main Results:
- PorphyStruct validated against 17 porphyrin structures, showing high agreement with original NSD analysis.
- Successful application to corroles highlighted the need for an extended normal mode basis.
- Identified concomitant occurrence of multiple distortion modes in experimental structures, remaining interpretable.
- Unraveled the 'supersaddling' phenomenon in group XI metal corroles.
Conclusions:
- PorphyStruct provides a robust and quantitative method for analyzing porphyrinoid distortions.
- The tool facilitates deeper insights into structure-function correlations, particularly for corroles.
- The findings necessitate an expanded set of normal modes for comprehensive analysis of experimental porphyrinoid structures.
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