Automated Bonding Analysis with Crystal Orbital Hamilton Populations.
Sign Up to like & getrecommendations! Published in 2022 at "ChemPlusChem"
DOI: 10.1002/cplu.202200246
Abstract: Invited for this month's cover are researchers from Bundesanstalt für Materialforschung und -prüfung (Federal Institute for Materials Research and Testing) in Germany, Friedrich Schiller University Jena, Université catholique de Louvain, University of Oregon, Science &… read more here.
Keywords: orbital hamilton; hamilton populations; crystal orbital; analysis ... See more keywords
Diarylpnictogenyldialkylalanes─Synthesis, Structures, Bonding Analysis, and CO2 Capture.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.1c03494
Abstract: Several new diphenylamino- and diphenylphosphanyldialkylalanes are reported, which were characterized in solution and in the solid state, assisted by in-depth bonding analysis within the DFT framework. In the case of bulky alkyl substituents on the… read more here.
Keywords: diarylpnictogenyldialkylalanes synthesis; structures bonding; analysis; synthesis structures ... See more keywords
Structural and Bonding Analysis in Monomeric Actinide(IV) Oxalate from Th(IV) to Pu(IV): Comparison with the An(IV) Nitrate Series.
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DOI: 10.1021/acs.inorgchem.2c01674
Abstract: Single-crystal X-ray diffraction (SC-XRD) structures and Raman spectra of a series of new isomorphous molecular An(IV)-oxalate compounds (Th, U, Np, and Pu) are reported. These complexes are crystallized with cobalt(III) hexamine ([Co(NH3)6]3+) as the counter… read more here.
Keywords: oxalate; series; structural bonding; comparison ... See more keywords
Complementary bonding analysis of the N-Si interaction in pentacoordinated silicon compounds using quantum crystallography.
Sign Up to like & getrecommendations! Published in 2019 at "Dalton transactions"
DOI: 10.1039/c9dt02772f
Abstract: The N-Si interaction in two pentacoordinated silicon compounds is investigated based on a complementary bonding analysis, which consists of bonding descriptors from real space and orbital space. These are derived from X-ray wavefunction refinements of… read more here.
Keywords: bonding analysis; pentacoordinated silicon; interaction; complementary bonding ... See more keywords