Definition of a multicenter bond index

Giambiagi, Mario; Mundim, Kleber C.

doi:10.1007/bf00671228

Cited by 228 publications

(181 citation statements)

References 33 publications

Supporting

Mentioning

176

Contrasting

Unclassified

Order By: Relevance

“…Thus, we prove here that the concept of conflicting aromaticities can be also extended to exclusively -delocalized systems. As aromaticity criteria we have employed the multicenter electron delocalization indices, n-DIs, [17][18][19][20][21][22][23][24][25][26] and the nuclear independent chemical shifts ͑NICSs͒, 27 which are based on electron density and magnetic properties, respectively ͑theoretical and computational details are given in the following section͒. The conclusions obtained with these indices are confirmed by calculating homodesmotic ASEs.…”

Section: Introductionmentioning

confidence: 60%

Aromaticity in spin-polarized systems: Can rings be simultaneously alpha aromatic and beta antiaromatic?

Mandado

Graña

Pérez‐Juste

2008

The Journal of Chemical Physics

View full text Add to dashboard Cite

The partition of the multicenter electron delocalization indices and the nucleus independent chemical shift indices into alpha and beta contributions in open-shell systems has been performed. In general it is shown that a full understanding of aromaticity in these systems cannot be achieved by restricting the calculations to the global properties but by dissecting these properties into alpha and beta terms. The 4n+2- and 4n-aromaticity rules for singlet and triplet annulenes, respectively, reduce to a general aromaticity rule when the alpha and beta terms are studied separately. This new rule allows us to extend the concept of conflicting aromaticities to radical systems that are simultaneously alpha-aromatic and beta-antiaromatic or vice versa. The existence of such systems is demonstrated here by means of multicenter electron delocalization indices and nucleus independent chemical shifts. Finally, the global aromatic/antiaromatic character of these radical systems is estimated by means of aromatic stabilization energy, which is shown to be either slightly positive or slightly negative, thus reflecting the small aromatic/antiaromatic character of these radicals and reinforcing the conclusions obtained with aromaticity indices.

show abstract

Section: Introductionmentioning

confidence: 60%

Aromaticity in spin-polarized systems: Can rings be simultaneously alpha aromatic and beta antiaromatic?

Mandado

Graña

Pérez‐Juste

2008

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Reasonable agreement can be found between these theoretical data and experimental data extracted from refraction indices. 97 Giambiagi and de Giambiagi obtained convincing correlations between softness and molecular polarizability of a variety of molecules, 98,99 whereas, for neutral atoms, Vela and Gazquez obtained a correlation coefficient amounting to 0.75 between polarizability and softness, 100 which is not as fantastic. Senet 101 recently showed that hardness is exactly for open-shell systems, and approximately Ž for closed shells, the screened Coulomb q .…”

Section: Hardness and Softnessmentioning

confidence: 90%

Chemical reactivity indexes in density functional theory

Chermette¹

1999

J. Comput. Chem.

1,260

448

View full text Add to dashboard Cite

“…The relatively low number of valence electrons often results in multicenter bonding in metals for which the multicenter bonding indices [50][51][52] would be more appropriate. But already the somewhat simplistic interpretation of the DIs as bond orders (δ(M, M) ≈ 0.1− 0.3, cf.…”

Section: Qtaimmentioning

confidence: 99%

Electron localization and delocalization indices for solids

Баранов

Kohout

2011

J Comput Chem

View full text Add to dashboard Cite

The electron localization and delocalization indices obtained by the integration of exchange-correlation part of pair density over chemically meaningful regions of space, e.g., QTAIM atoms are valuable tools for the bonding analysis in molecular systems. However, among periodic systems only few simplest models were analyzed with this approach until now. This contribution reports implementation and evaluation of the localization and delocalization indices on the basis of solid state DFT calculations. A comparison with the results of simple analytical model of Ponec was made. In addition, a small set of compounds with ionic (NaCl), covalent (diamond, graphite), and metallic (Na, Cu) bonding interactions was characterized using this method. Typical features of different types of bonding were discussed using the delocalization indices.

show abstract

Definition of a multicenter bond index

Cited by 228 publications

References 33 publications

Aromaticity in spin-polarized systems: Can rings be simultaneously alpha aromatic and beta antiaromatic?

Aromaticity in spin-polarized systems: Can rings be simultaneously alpha aromatic and beta antiaromatic?

Chemical reactivity indexes in density functional theory

Electron localization and delocalization indices for solids

Contact Info

Product

Resources

About