Results 21 to 30 of about 117 (89)

Formation of Large Ordered Helium Solvation Shells Around Multiply Charged Species: HeNHo2+ and HeNBi2+

Small Structures, Volume 6, Issue 9, September 2025.
Large ordered structures solvating metallic dications species: A combined experimental and theoretical investigation of HeNHo2+ and HeNBi2+ In this article, the results of a combined experimental and theoretical investigation which provides evidence of the existence of large well‐ordered structures of helium atoms in HeNHo2+ and HeNBi2+ clusters.
Florian Foitzik, Massimiliano Bartolomei, José Campos‐Martínez, Fernando Pirani, Stefan Bergmeister, Lisa Ganner, Ianessa Stromberg, Fabio Zappa, Masoomeh Mahmoodi‐Darian, Tomás González‐Lezana, Elisabeth Gruber   +10 more
wiley   +1 more source

Delocalization‐ratio analysis of 3‐center bonding in position‐space for closo‐boranes and related systems: Approaching the styx picture and beyond

Journal of Computational Chemistry, Volume 45, Issue 32, Page 2862-2877, December 15, 2024.
The Wade's rules and Lipscomb's styx approach constitute a conceptual basis of chemical bonding in closo hydroborane clusters and similar compounds. Based on 3‐center electron sharing indices obtained from DFT wavefunctions, the DR approach for analysis of multicenter bonding in clusters and intermetallic compounds is presented.
Frank R. Wagner
wiley   +1 more source

Quantum-chemical study of carborane(12) rearrangement mechanisms

Тонкие химические технологии, 2013
The search and analysis of the ground state, intermediate and transition states of carborane(12) thermal isomerization was performed by means of quantum-chemistry methods using B3LYP/6-311+G(d,p) and M062X/6-311+G(d,p) functionals.
A. Yu. Shkulipa, S. P. Knyazev, E. G. Gordeev, A. D. Kirilin   +3 more
doaj  

Novel non-spherical deltahedra in tritungstaboranes related to the experimentally known Cp*₃W₃(H)B₈H₈

, 2017
Low-energy Cp3W3(H)Bn−3Hn−3 (Cp = η5-C5H5; n = 5 to 12) structures have central W3Bn−3 deltahedra with superimposed bonded W3 triangles. Five lowest-energy Cp3W3(H)B8H8 structures all have the same central W3B8 deltahedron as found in the experimental Cp*
R. Bruce King, Amr A. A. Attia, Alexandru Lupan   +2 more
core   +1 more source

Strained Configurations in Three-Dimensional Analogues of Kekulé-Type Structures for Deltahedral Boranes

, 2002
Localized structures analogous to the Kekulé structures for benzenoid hydrocarbons can be constructed for the deltahedral boranes BnHn2-. These localized structures contain exactly three two-center two-electron (2c-2e) B-B bonds and n - 2 three-center ...
R. Bruce King
core   +1 more source

Limited Occurrence of Isocloso Deltahedra with 9 to 12 Vertices in Low-Energy Hypoelectronic Diferradicarbaborane Structures

, 2016
Theoretical studies show that the 10-vertex system Cp2Fe2C2B6H8 is the only one of the 2n skeletal electron Cp2Fe2C2Bn–4Hn–2 systems (n = 9, 10, 11, 12) for which a true isocloso deltahedron having a single degree 6 vertex is highly favored over ...
R. Bruce King (1290264), Alexandru Lupan (466093)   +1 more
core   +1 more source

Metal–metal bonding in deltahedral dimetallaboranes and trimetallaboranes: a density functional theory study

, 2017
The skeletal bonding topology as well as the Re=Re distances and Wiberg bond indices in the experimentally known oblatocloso dirhenaboranes Cp*2Re2B n−2H n−2 (Cp*=η5Me5C5, n=8–12) suggest formal Re=Re double ...
R. Bruce King, Amr A. A. Attia, Alexandru Lupan   +2 more
core   +1 more source

Density Functional Theory Study of 10-Atom Germanium Clusters:  Effect of Electron Count on Cluster Geometry

, 2016
Density functional theory (DFT) at the hybrid B3LYP level has been applied to Ge10z germanium clusters (z = −6, −4, −2, 0, +2, +4, +6) starting from 12 different initial configurations.
I. Silaghi-Dumitrescu (2212657), R. B. King (772890), M. M. Uţǎ (2460052)   +2 more
core   +2 more sources

Capping nido-Nonagermanide Clusters with M‑PPh₃ and Dynamics in Solution: Synthesis and Structure of closo-[(Me₃Si)₃Si]₃Et[Ge₉M](PPh₃) (M = Ni, Pt)

, 2018
In this work, cluster expansion of nine-atomic germanium clusters with nickel and platinum atoms is reported. The compounds [(Me3Si)3­Si]3­Et­[Ge9Ni]­(PPh3) and [(Me3Si)3­Si]3­Et­[Ge9Pt]­(PPh3) are characterized by NMR spectroscopy, elemental analysis ...
Markus Drees (1803799), Sabine Frischhut (4388245), Felix Kaiser (4693897), Wilhelm Klein (2968863), Fritz E. Kühn (1392115), Thomas F. Fässler (1431544)   +5 more
core   +2 more sources

[(Pd−Pd)@Ge₁₈]^4-:  A Palladium Dimer Inside the Largest Single-Cage Deltahedron

, 2016
The largest single-cage deltahedral cluster is made of 18 germanium atoms and is centered by a pair of palladium atoms.
Slavi C. Sevov (1536226), Jose M. Goicoechea (1852669)   +1 more
core   +2 more sources