Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders

2005 ◽  
Vol 109 (43) ◽  
pp. 9904-9910 ◽  
Author(s):  
Eduard Matito ◽  
Jordi Poater ◽  
Miquel Solà ◽  
Miquel Duran ◽  
Pedro Salvador
Keyword(s):  
Bond Orders ◽  
Delocalization Index ◽  
Atom Bond

Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes

2006 ◽  
Vol 110 (15) ◽  
pp. 5108-5113 ◽  
Author(s):  
Eduard Matito ◽  
Pedro Salvador ◽  
Miquel Duran ◽  
Miquel Solà
Keyword(s):  
Bond Orders ◽  
Atom Bond

Molecular Topological Properties of Alkylating Agents Based Anticancer Drug Candidates Via Some Ve-degree Topological Indices

2020 ◽  
Vol 16 (2) ◽  
pp. 190-195 ◽  
Author(s):  
Süleyman Ediz ◽  
Murat Cancan
Keyword(s):  
Anticancer Drugs ◽  
Anticancer Drug ◽  
Alkylating Agents ◽  
Topological Indices ◽  
Pharmacological Properties ◽  
Topological Properties ◽  
Drug Candidates ◽  
New Drug ◽  
Atom Bond ◽  
Dual Target

Background: Reckoning molecular topological indices of drug structures gives the data about the underlying topology of these drug structures. Novel anticancer drugs have been leading by researchers to produce ideal drugs. Materials and Methods: Pharmacological properties of these new drug agents explored by utilizing simulation strategies. Topological indices additionally have been utilized to research pharmacological properties of some drug structures. Novel alkylating agents based anticancer drug candidates and ve-degree molecular topological indices have been introduced recently. Results and Conclusion: In this study we calculate ve-degree atom-bond connectivity, harmonic, geometric-arithmetic and sum-connectivity molecular topological indices for the newly defined alkylating agents based dual-target anticancer drug candidates.

Symmetry decomposition of quantum chemical bond orders

2008 ◽  
Vol 870 (1-3) ◽  
pp. 1-9 ◽  
Author(s):  
Olga V. Sizova ◽  
Leonid V. Skripnikov ◽  
Alexander Yu. Sokolov
Keyword(s):  
Chemical Bond ◽  
Quantum Chemical ◽  
Bond Orders

The effect of ionic lattices on the electronic structures of polyatomic ions. I. The triiodide ion

1966 ◽  
Vol 19 (9) ◽  
pp. 1567 ◽  
Author(s):  
RD Brown ◽  
EK Nunn
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Electron Energy ◽  
Electronic Structures ◽  
Valence Electron ◽  
Bond Orders ◽  
Bond Lengths ◽  
Molecular Orbital Study ◽  
Crystalline Environment ◽  
Asymmetric Stretch

A VESCF molecular-orbital study of the electronic structure of the triiodide anion in its crystalline environment in caesium triiodide and in tetraphenylarsonium triiodide reveals the effect of the lattices upon the electronic structures. The calculated total valence-electron energy as a function of the position of the central iodine nucleus provides an understanding of the observed geometries of the anion in the two crystals. The energy plot also implies that the asymmetric stretch of the triiodide is strongly anharmonic in the crystal. A satisfactory correlation exists between observed iodine : iodine bond lengths and computed bond orders.

The chemistry of aliphatic unconjugated nitramines. II. Intramolecular properties and crystal packing

1969 ◽  
Vol 22 (12) ◽  
pp. 2505 ◽  
Author(s):  
J Stals
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Dipole Moments ◽  
Molecular Crystals ◽  
Bond Orders ◽  
Bond Energies ◽  
Electric Dipole Moments ◽  
Charge Distributions ◽  
Hydrogen Bonding Interactions ◽  
Vb Structures

The VESCF(BJ)-MO electric dipole moments, molecular ionization potentials, electronic bond energies, charge distributions, and bond orders for nitramide, N-methylnitramine, and s- and as-N,N- dimethylnitramines are reported. The packing of nitramide, RDX, and HNX in their molecular crystals is rationalized in terms of electrostatic and hydrogen-bonding interactions. Simple VB structures do not readily predict their calculated MO charge distributions and bond orders.

Sign in / Sign up

Export Citation Format

Share Document