caa a22 4500 605512833 CHVBK 20210128100657.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2751-9 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2751-9 Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach [Elektronische Daten] [D. Dargent, E. Zins, B. Madebène, M. Alikhani] 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 Springer-Verlag Berlin Heidelberg, 2015 Hydrogen bonding nationallicence Topological analysis nationallicence QTAIM nationallicence ELF nationallicence MESP nationallicence Dargent D. Sorbonne Universités, UPMC Univ. Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, Pr. M. Esmaïl Alikhani CC 49, 4 place Jussieu, 75252, Paris, France aut Zins E. Sorbonne Universités, UPMC Univ. Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, Pr. M. Esmaïl Alikhani CC 49, 4 place Jussieu, 75252, Paris, France aut Madebène B. Sorbonne Universités, UPMC Univ. Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, Pr. M. Esmaïl Alikhani CC 49, 4 place Jussieu, 75252, Paris, France aut Alikhani M. Sorbonne Universités, UPMC Univ. Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, Pr. M. Esmaïl Alikhani CC 49, 4 place Jussieu, 75252, Paris, France aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-13 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2751-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2751-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Dargent D. Sorbonne Universités, UPMC Univ. Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, Pr. M. Esmaïl Alikhani CC 49, 4 place Jussieu, 75252, Paris, France aut NATIONALLICENCE 700 1- Zins E. Sorbonne Universités, UPMC Univ. Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, Pr. M. Esmaïl Alikhani CC 49, 4 place Jussieu, 75252, Paris, France aut NATIONALLICENCE 700 1- Madebène B. Sorbonne Universités, UPMC Univ. Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, Pr. M. Esmaïl Alikhani CC 49, 4 place Jussieu, 75252, Paris, France aut NATIONALLICENCE 700 1- Alikhani M. Sorbonne Universités, UPMC Univ. Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, Pr. M. Esmaïl Alikhani CC 49, 4 place Jussieu, 75252, Paris, France aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-13 1610-2940 21:8<1 2015 21 894