Recherches sur la répartition de la densité électronique dans les molécules

Roux, Monique; Besnaïnou, Sylvette; Daudel, R.

doi:10.1051/jcp/1956530218

Cited by 72 publications

(15 citation statements)

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“…The idea of density difference functions was proposed by Daudel and Roux . Then this idea was applied to studies of the formation of the molecules and weak interaction systems .…”

Section: Resultsmentioning

confidence: 99%

Comparative studies on group III σ-hole and π-hole interactions

et al. 2016

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The σ-hole of M2 H6 (M = Al, Ga, In) and π-hole of MH3 (M = Al, Ga, In) were discovered and analyzed, the bimolecular complexes M2 H6 ···NH3 and MH3 ···N2 P2 F4 (M = Al, Ga, In) were constructed to carry out comparative studies on the group III σ-hole interactions and π-hole interactions. The two types of interactions are all partial-covalent interactions; the π-hole interactions are stronger than σ-hole interactions. The electrostatic energy is the largest contribution for forming the σ-hole and π-hole interaction, the polarization energy is also an important factor to form the M···N interaction. The electrostatic energy contributions to the interaction energy of the σ-hole interactions are somewhat greater than those of the π-hole interactions. However, the polarization contributions for the π-hole interactions are somewhat greater than those for the σ-hole interactions.

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“…The idea of density difference functions was proposed by Daudel and Roux . Then this idea was applied to studies of the formation of the molecules and weak interaction systems .…”

Section: Resultsmentioning

confidence: 99%

Comparative studies on group III σ-hole and π-hole interactions

et al. 2016

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“…Daudel and Roux put forward the idea of density difference functions more than 50 years ago, which was later applied to studies of the formation of the molecules and weak interaction systems , . For a super molecule A⋯B model, the MFDD can be described as follows:

ρ_{normald} (r) = ρ_{complex} (r) - (ρ_{molA} (r) + ρ_{molB} (r))

…”

Section: Resultsmentioning

confidence: 99%

The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ-hole interaction in the NCY⋯oPH₃⋯NCX and OPH₃⋯NCX⋯NCY (X, YF, Cl, and Br) complexes

Zeng

et al. 2015

J. Comput. Chem.

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The positive electrostatic potentials (ESP) outside the σ-hole along the extension of OP bond in OPH3 and the negative ESP outside the nitrogen atom along the extension of the CN bond in NCX could form the Group V σ-hole interaction OPH3 ⋯NCX. In this work, the complexes NCY⋯OPH3 ⋯NCX and OPH3 ⋯NCX⋯NCY (X, YF, Cl, Br) were designed to investigate the enhancing effects of Y⋯O and X⋯N halogen bonds on the P⋯N Group V σ-hole interaction. With the addition of Y⋯O halogen bond, the VS, max values outside the σ-hole region of OPH3 becomes increasingly positive resulting in a stronger and more polarizable P⋯N interaction. With the addition of X⋯N halogen bond, the VS, min values outside the nitrogen atom of NCX becomes increasingly negative, also resulting in a stronger and more polarizable P⋯N interaction. The Y⋯O halogen bonds affect the σ-hole region (decreased density region) outside the phosphorus atom more than the P⋯N internuclear region (increased density region outside the nitrogen atom), while it is contrary for the X⋯N halogen bonds.

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“…Analysis of one‐electron distributions ρ( r ), ρ s ( r ), ρ α ( r ), ρ β ( r ), and related mathematical functions such as the density difference function 2, 3, the gradient ∇ρ( r ) and Laplacian ∇ 2 ρ( r ) of electron density 4, and spin polarization ζ( r )=ρ u ( r )/ρ( r ), is an established technique in the search for rigorous definitions of fundamental concepts of structural chemistry. Another reason for interest in one‐body electron distributions is their potential utility in designing approximate density functionals for density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

Electron distributions in radicals

Staroverov¹,

Davidson²

2000

Int. J. Quant. Chem.

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Properties and potential applications of novel electron distributions, Ž . such as the charge densities associated with singlet and triplet electron pairs, r and 0 Ž . r , and the distributions of ''effectively unpaired'' spin-up and spin-down electrons, 1 Ž . Ž . ⌬ r and ⌬ r , are discussed. Given the total spin S in an N-electron system described ␣ ␤ Ž . Ž . with a wave function which is a spin eigenfunction, r and r can be expressed as 0 1 linear combinations of the charge and spin densities and are independent of the spin projection quantum number M. The proposed definition of the density of effectively unpaired electrons approaches the concept of electron pairing in a more general fashion Ž . Ž . Ž . than the traditional spin density. Distributions ⌬ r , ⌬ r , and their sum ⌬ r are ␣ ␤particularly suitable for open-shell singlet states and diradicals and can be used to describe the variation of the radicaloid character of a molecule along a reaction path. The discussion is illustrated by calculations on selected singlet and triplet states of the Ž . methylene CH radical.

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Recherches sur la répartition de la densité électronique dans les molécules

Cited by 72 publications

References 0 publications

Comparative studies on group III σ-hole and π-hole interactions

Comparative studies on group III σ-hole and π-hole interactions

The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ-hole interaction in the NCY⋯oPH₃⋯NCX and OPH₃⋯NCX⋯NCY (X, YF, Cl, and Br) complexes

Electron distributions in radicals

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Recherches sur la répartition de la densité électronique dans les molécules

Cited by 72 publications

References 0 publications

Comparative studies on group III σ-hole and π-hole interactions

Comparative studies on group III σ-hole and π-hole interactions

The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ-hole interaction in the NCY⋯oPH3⋯NCX and OPH3⋯NCX⋯NCY (X, YF, Cl, and Br) complexes

Electron distributions in radicals

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The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ-hole interaction in the NCY⋯oPH₃⋯NCX and OPH₃⋯NCX⋯NCY (X, YF, Cl, and Br) complexes