𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Topology of electronic densities taken from parametric methods: A predictive tool?

✍ Scribed by Anibal Sierraalta; Fernando Ruette; Erick Machado

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
306 KB
Volume
70
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Calculations of topological properties of the Laplacian of the electronic w 2 Ž .x Ž . density function yٌ r evaluated with a parametrical CNDO and full-electron ab initio HF methods were performed. Results for CH , CH Cl, CCl , H S, and PH 4 3 4 2 3

molecules show that the use of the symmetrical transformation to the basis set is adequate to build the CNDO electronic density functions that reproduce, in a qualitative 2 Ž . way, the topology of yٌ r obtained from full-electron ab initio calculations. The 2 Ž . topology of yٌ r was evaluated using CNDO calculations. An analysis of the spin Ž . critical points was carried out on modeled catalysts Ni and Mo S H clusters to 5 31 4 4 study the adsorption of C on Ni and dissociation of H on Mo S H . The location of 5 2 3 1 4 4 critical points was associated with the most reactive sites on the cluster surface and used to predict the C adsorption path and the most convenient orientation of H for 2 dissociation.

πŸ“œ SIMILAR VOLUMES

Topological analysis of electron density
Topological analysis of electron density distribution taken from a pseudopotential calculation
✍ Vyboishchikov, Sergei F.; Sierraalta, Anibal; Frenking, Gernot πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 295 KB

Theoretical studies of the electron density topology at the bond critical point for some small molecules, Ti, and Mo organometallic complexes were undertaken in order to understand the reason for the failure of the topological analysis of the coreless electron densities obtained from a pseudopotenti

Topology of Electron Charge Density for
Topology of Electron Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types
✍ Lixian Zhang; Fuming Ying; Wei Wu; Philippeβ€…C. Hiberty; Sason Shaik πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 322 KB πŸ‘ 2 views

## Abstract **Covalent, ionic, or something new?** A new interpretation of the topology of the electron density at the bond critical point is proposed to characterize covalent, ionic, and charge‐shift bonding from the density point of view (see figure). The topological properties of the density rep

Non-parametric covariance methods for in
Non-parametric covariance methods for incidence density analyses of time-to-event data from a randomized clinical trial and their complementary roles to proportional hazards regression
✍ Catherine M. Tangen; Gary G. Koch πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 164 KB πŸ‘ 3 views

The principal response criteria for many clinical trials involve time-to-event variables. Usual methods of analysis for this type of response criterion include product-limit estimators of cumulative survival for the treatment groups, (stratified) logrank tests to compare treatments, and proportional

Hydrogen bonding in diols and binary dio
Hydrogen bonding in diols and binary diol–water systems investigated using DFT methods. II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bonding
✍ Roger A. Klein πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 187 KB πŸ‘ 1 views

## Abstract Although the two hydroxyl groups in 1,2‐diols interact as evidenced by NMR and IR spectroscopic shifts, electron density topological analysis has shown a bond critical point (BCP) and atomic bond path to be absent (Klein, R. A.; J Comp Chem 2002, 23, 585–599; J Am Chem Soc 2002, 124, 13