Floating Spherical Gaussian Orbital Model of Molecular Structure. II. One‐ and Two‐Electron‐Pair Systems

1967 ◽  
Vol 47 (10) ◽  
pp. 3714-3716 ◽  
Author(s):  
Arthur A. Frost
Keyword(s):  
Molecular Structure ◽  
Electron Pair ◽  
Gaussian Orbital

scholarly journals Synthesis, Structure and Bonding Analysis of the Zwitterionic PPP-Pincer Complex (6-Ph2P-Ace-5-)2P(O)AuCl2

Crystals ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 564
Author(s):  
Daniel Duvinage ◽  
Enno Lork ◽  
Simon Grabowsky ◽  
Stefan Mebs ◽  
Jens Beckmann
Keyword(s):  
Molecular Structure ◽  
Electron Pair ◽  
Real Space ◽  
X Ray ◽  
Bonding Analysis ◽  
X Ray Crystallography ◽  
Pincer Complex ◽  
Structure And Bonding ◽  
Covalent Interactions ◽  
Insight Into

The reaction of (6-Ph2P-Ace-5-)2P(O)H with (tht)AuCl3 proceeds via elimination of tetrahydrothiophene (tht) and HCl, providing the zwitterionic PPP-pincer complex (6-Ph2P-Ace-5-)2P(O)AuCl2 (1) as yellow crystals. The molecular structure of 1 was established and studied by X-ray crystallography. The electronic structure was computationally analyzed using a comprehensive set of real-space bonding indicators derived from electron and electron-pair densities, providing insight into the relative contributions of covalent and non-covalent forces to the polar-covalent Au–Cl, Au–P, and P–O− bonds; the latter being one of the textbook cases for strongly polarized covalent interactions. Partial spatial complementarity between both bonding aspects is suggested by the electronic properties of the distinctively different Au–Cl bonds.

The crystal and molecular structure of lead(II)bromide-bis-dimethylsulphoxide, PbBr2•2[(CH3)2SO]

1977 ◽  
Vol 55 (5) ◽  
pp. 849-855 ◽  
Author(s):  
Anthony D. Baranyi ◽  
Mario Onyszchuk ◽  
Yvon Le Page ◽  
Gabrielle Donnay
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Title Compound ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Crystal And Molecular Structure ◽  
Crystal Packing ◽  
The Other ◽  
Full Matrix ◽  
A Cell

The title compound has two PbBr2•2[(CH3)2SO] units, Z = 2, in a cell with a = 11.093(2), b = 12.382(3), c = 4.540(1) Å, belonging to space group Pmmn. The structure was solved by Patterson functions and was refined by full-matrix least-squares calculations to a final R of 0.054 for 348 observed diffractometer intensities. Passing through the unit cell are two antiparallel, infinite polar chains, each with symmetry mm2, extending along z and interacting with each other by weak van der Waals forces. Lead(II) is six-coordinate with a close, covalent hemisphere consisting of two bromine atoms [Pb—BrIBrII 2.93(1) Å], and two oxygen atoms [Pb—O,O′ 2.50(3) Å] which subtend an angle of 157.9(9)° at lead, located at the intersection of the O—Pb—O′ and BrI—Pb—BrII perpendicular mirror planes. The other hemisphere consists of bridging bromine atoms from the neighboring PbBr2•2dmso unit [Pb—BrIII,BrIV 3.24(1) Å], resulting in a rectangle of bromine atoms around lead [BrI—Pb—BrII 90.5(1)°, BrIII—Pb—BrIV 80.2(1)°]. The distortion of the octahedral coordination sphere around lead is discussed in terms of (a) a repulsive effect of the Pb(II) valence lone electron-pair, (b) weak Br—S bonding, and (c) crystal packing forces.

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