Abstract:To elucidate the bonding situation in the widely discussed hypervalent sulfur nitrogen species, the charge density distributions rho(r) and related properties of four representative compounds, methyl(diimido)sulfinic acid H(NtBu)(2)SMe (1), methylene-bis(triimido)sulfonic acid H(2)C[S(NtBu)(2) (NHtBu)](2) (2), sulfurdiimide S(NtBu)(2) (3), and sulfurtriimide S(NtBu)(3) (4), were determined experimentally by high-resolution low-temperature X-ray diffraction experiments (T = 100 K). This set of molecules represe… Show more
“…Indeed, the S À N bonds in both compounds were found to be polar in the topological analysis of the experimentally EDD. [107] Valence shell charge concentrations (VSCCs) can be utilized to determine the density-related bonding geometry of an atom. They depict the hybridization better than do the traditional interatomic vectors.…”
Section: Bonding In Main Group Element Compoundsmentioning
This paper provides a short introduction to the basics of electron density investigations. The two predominant approaches for the modelling and various interpretations of electron density distributions are presented. Their potential translations into chemical concepts are explained. The focus of the article lies on the deduction of chemical properties from charge density studies in some selected main group compounds. The relationship between the obtained numerical data and commonly accepted simple chemical concepts unfortunately is not always straightforward, and often the chemist relies on heuristic connections rather than rigorously defined ones. This article tries to demonstrate how charge density analyses can shed light on aspects of chemical bonding and reactivity resulting from the determined bonding situation. Sometimes this helps to identify misconceptions and sets the scene for new unconventional synthetic approaches.
“…Indeed, the S À N bonds in both compounds were found to be polar in the topological analysis of the experimentally EDD. [107] Valence shell charge concentrations (VSCCs) can be utilized to determine the density-related bonding geometry of an atom. They depict the hybridization better than do the traditional interatomic vectors.…”
Section: Bonding In Main Group Element Compoundsmentioning
This paper provides a short introduction to the basics of electron density investigations. The two predominant approaches for the modelling and various interpretations of electron density distributions are presented. Their potential translations into chemical concepts are explained. The focus of the article lies on the deduction of chemical properties from charge density studies in some selected main group compounds. The relationship between the obtained numerical data and commonly accepted simple chemical concepts unfortunately is not always straightforward, and often the chemist relies on heuristic connections rather than rigorously defined ones. This article tries to demonstrate how charge density analyses can shed light on aspects of chemical bonding and reactivity resulting from the determined bonding situation. Sometimes this helps to identify misconceptions and sets the scene for new unconventional synthetic approaches.
“…[21,22] The metal-ligand bonds to the two Zr centers of Zr (1) [12] This situation resembles the bonding in the organoelement analogues, the sulfur and selenium diimides, [19b] which has been established in detail both experimentally and theoretically. [23] The bonding is best described by the two resonance structures A and B.…”
“…This might indicate delocalization of π-electron density, but the high bond orders and consequently short S-N bond lengths have also been discussed in terms of electrostatic reinforcement of the bonds. [32][33][34][35][36] The bond orders of the M(1)-N(1) bond and the natural atomic charges of M(1) and N(1) expectedly show variation [1] [d] Ref. [2] [e] Ref.…”
Section: A Dft Study Of Selected Lewis Acid Adducts Of S 4 Nmentioning
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