d Electrons and Molecular Bonding

  title={d Electrons and Molecular Bonding},
  author={Charles Alfred Coulson},
Available evidence now makes it possible to speculate with more certainty on the extent of participation of d orbitals in molecular bonding. 
78 Citations
Base-Displacement Reactions and Electron Conduction in Alkali Metals
The donor-acceptor complexes of Chapter 20 were usually formed by reacting a neutral electron donor Ẍ with a neutral electron acceptor R—Y.
Theoretical considerations for cyclic (pd)π systems
In most of the cyclic (pd)π systems which may be formed by use of either outer or inner d orbitals, cyclic delocalization through the d-orbital center is possible and leads to an increase in
Bond angles in disiloxane: A pseudo-potential electronic structure study
Abstract Calculations using effective potentials demonstrate sensitivity of the SiOSi bond angle to basis set. The important polarization functions for obtaining reasonable bond angles are oxygen d
Energy and electron orbitals in adenosine phosphates.
The energy storage of phosphate polymerization is found to be due in part to the rearrangements of the phosphate radical, and the term “high energy rearrangement” is suggested as a description of the storage of energy in ATP.
Peculiarities of the interaction of phosphorus with the aromatic ring and their consideration in connection with the problem of conjugation
1. The electron donor capacity of aliphatic and aromatic derivatives of nitrogen, phosphorus, oxygen, and sulfur was investigated by the method of hydrogen bonds. 2. An acceptor effect
A comparison of the organic chemistry of carbon and of silicon, respectively, will show the close chemical similarity of the two elements in numerous ways [1]. Despite this similarity, differences do
Molecular Spectroscopy by Means of ESCA II. Sulfur compounds. Correlation of electron binding energy with structure
Electron spectra from an extensive series of sulfur compounds have been studied. A correlation has been established between the observed position of inner electron lines of sulfur and structure. The
A comparative ab-initio molecular orbital study of ammonia oxide and trifluoramine oxide
Abstract Geometry optimizations using various basis sets in the LCAO-SCF-MO method have been applied to F 3 NO and H 3 NO. Making use of the electronic wave-functions bonding is discussed in terms of
Electronic properties of the SF6 molecule: Ab-initio calculation for the ground state☆
Abstract We report an ab-initio computation for the ground-state wavefunction of sulphur hexafluoride where 55 Slater-type orbitals were used for a basis-set expansion with 3d-functions included on
31P chemical shift tensor anisotropy in triphenylphosphine and its oxo, thioxo, and selenoxo derivatives
Abstract The 31P chemical shift anisotropy in triphenylphosphine and the corresponding oxo, thioxo, and selenoxo compounds were obtained from 31P and 13C NMR spectral analyses of the molecules


Molecular‐Orbital Treatment of IF7
The naive extended Huckel theory has been employed in determining the stable conformation of IF7. The Slater‐type atomic orbitals that form σ bonds were used as basis functions. The D5h bipyramidal
The size and energy of d orbitals in excited states of the sulphur atom
Wave-mechanical calculations are reported for the sulphur atom in varying degrees of ionization. The Dirac vector model is used to set up the self-consistent-field equations appropriate to (1)
d Orbitals in Compounds of Second‐Row Elements. I. SF6
Optimum exponent values for 3s, 3p, and 3d orbitals of sulfur in SF6 have been calculated in an electrostatic approximation. The sulfur electrons are perturbed by fluorine potentials appropriate to
Nuclear quadrupole resonance of charge transfer complexes. I. The trihalide ions
The nuclear quadrupole resonance frequencies of the halogen atoms in the trihalide ions 13 and Ibr2 in some of their crystalline salts have been measured. The results have been correlated with a