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Data mining of arsenic-based small molecules geometrics present in Cambridge structural database.
Upendra Nayek1, Thripthi Nagesh Shenoy1, Abdul Ajees Abdul Salam1
1Department of Atomic and Molecular Physics, Manipal Academy of Higher Education, Manipal, 576 104, Karnataka, India.
Chemosphere
|May 19, 2024
Summary
This study analyzed 7182 arsenic-containing molecules, revealing diverse bonding patterns and interactions. Findings aid in developing safer arsenic compounds and improving detoxification strategies for health and environmental benefits.
Area of Science:
- Inorganic Chemistry
- Materials Science
- Computational Chemistry
Background:
- Arsenic is widely used but poses toxicity risks, necessitating research into safer applications.
- Understanding arsenic's bonding behavior is crucial for designing novel compounds and mitigation strategies.
Purpose of the Study:
- To comprehensively analyze bonding patterns and structural attributes of arsenic in diverse chemical environments.
- To identify key interactions and bond lengths of arsenic with various elements and molecular moieties.
- To provide insights for developing safer arsenic-based materials and effective detoxification methods.
Main Methods:
- Analysis of 7182 arsenic-containing molecules from the Cambridge Structural Database (CSD).
- Categorization of molecules into cyclic (51%) and acyclic (49%) structures.
- Evaluation of arsenic's bonding types, interactions with specific moieties (e.g., phenyl rings, O3, F6), and bond lengths under varying R-factor conditions.
Main Results:
- Identified eight distinct bonding types for arsenic.
- Observed significant interactions between arsenic and elements like carbon, nitrogen, oxygen, fluorine, sulfur, and arsenic itself.
- Detailed average bond lengths for arsenic with 68 different atoms, validated through R-factor analysis.
Conclusions:
- The study elucidates the intricate structural characteristics and coordination chemistry of arsenic.
- Findings support the development of innovative, safer arsenic compounds.
- Insights contribute to advancing arsenic detoxification mechanisms for environmental and health protection.
