Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach

The 1/1 diacetyl/water complex is of atmospheric relevance. Previous experimental and theoretical studies have focused on two isomeric forms, and geometry optimizations were carried out on them. Herein, we propose a six-step methodological approach based on topological properties to search for and c...

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Bibliographic Details
Published in:Journal of molecular modeling 2015-08, Vol.21 (8), p.214-214, Article 214
Main Authors: Dargent, D., Zins, E. L., Madebène, B., Alikhani, M. E.
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemical Sciences
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Diacetyl - chemistry
Isomerism
Models, Molecular
Molecular Medicine
Original Paper
Quantum Theory
Static Electricity
Theoretical and Computational Chemistry
Water - chemistry
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Summary:The 1/1 diacetyl/water complex is of atmospheric relevance. Previous experimental and theoretical studies have focused on two isomeric forms, and geometry optimizations were carried out on them. Herein, we propose a six-step methodological approach based on topological properties to search for and characterize all of the isomeric forms of the 1/1 noncovalent diacetyl/water complex: (1) a molecular electrostatic potential (MESP) study to get an overview of the V min and V max regions on the molecular surfaces of the separate molecules (diacetyl and water); (2) a topological (QTAIM and ELF) study allowing thorough characterization of the electron densities (QTAIM) and irreducible ELF basins of the separate molecules; (3) full optimization of the predicted structures based on the interaction between complementary reaction sites; (4) energetic characterization based on a symmetry-adapted perturbation theory (SAPT) analysis; (5) topological characterization of the optimized complexes; (6) analysis of the complexes in terms of orbital overlaps (natural bond orbitals, NBO analysis). Using this approach, in addition to achieving the topological characterization of the two isomeric forms already reported, a third possible isomer was identified and characterized. Graphical Abstract Topological tools to study monohydrated complexes
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-015-2751-9