Jamal N. Dawoud

A density functional theory study of the Cu+·(CO)n (n = 1–3) complexes

Density functional theory calculations, with an effective core potential for the copper ion, and large polarized basis set functions have been used to construct the potential energy surface of the Cu+·(CO)n (n = 1–3) complexes. A linear configuration is obtained for the global minimum of the Cu+·CO and Cu+·(CO)2 complexes with a bond dissociation energy (BDE) of 35.9 and 40.0 kcal mol-1, respectively. For the Cu+·(CO)3 complex, a trigonal planar geometry is obtained for the global minimum with a BDE of 16.5 kcal mol−1. C-coordinated copper ion complexes exhibit stronger binding energy than O-coordinated complexes as a result of Clp → 4s σ-donation. The computed sequential BDEs of Cu+·(CO)n (n = 1–4) complexes agree well with experimental findings, in which the electrostatic energy and σ-donation play an important role in the observed trend.

Sequential bond energies and structures of the Cr + ⋅(N 2 ) n , n =1 −4

AbstractDFT calculations, with an effective core potential for the chromium ion and large polarized basis set functions have been used to calculate the sequential bond dissociation energies of the Cr+⋅(N2)n (n = 1—4) complexes. A linear configuration was obtained for the Cr+⋅N2

A Density Functional Theory Study of the Cu+ · O2 and Cu+ · N2 Adducts

^{+}\cdot \textit {N}_{2}

Structures of D2 layers on LiF(0 0 1)

and Cr+⋅(N2)2 complexes with sequential bond dissociation energies of 14.6 and 16.4 kcal mol−1, respectively. For the Cr+⋅(N2)3 and Cr+⋅(N2)4 complexes, distorted trigonal pyramidal and tetrahedral geometries were optimized with sequential bond dissociation energies of 6.5 and 5.5 kcal mol−1, respectively. π- back-donation in side-on approach of the Cr+⋅N2

Interaction energies and structures of the \(\hbox {Li}^{+}{\cdot }(\hbox {CO})_{\hbox {n}}\) (n \(=\) 1–3) complexes

^{+}\cdot \textit {N}_{2}

Evidences for Chelating Complexes of Lithium with Phenylphosphinic and Phenylphosphonic Acids: A Spectroscopic and DFT Study

leads to the formation of a tilted structure with the Cr+ ion in central position. The di-ligated complex exhibits the strongest bond dissociation energy among these four Cr+⋅(N2)n (n = 1—4) complexes since it has the largest Cr+—N bond order. Graphical AbstractEnd-on structures and sequential bond dissociation energies of the Cr+·(N2)1-4 were studied using different DFT methods. The interaction in these complexes is of physical nature, where the di-ligated complex has the largest BDE. For tilted structure, [N·Cr·N]+, the interaction involves an electronic transfer from Cr+ to N (π-back donation).

Uranium (VI) sorption by multiwalled carbon nanotubes from aqueous solution

The geometries and harmonic vibration frequencies of the Cu+ ·O2 and Cu+ ·N2 are determined by various density functional theory (DFT) methods employing different basis sets. The potential energy surfaces (PES) are examined. The Cu+ ·O2 adduct exhibits a bent structure with a binding energy of 12.4 kcal mol−1, whereas Cu+ ·N2 exhibits a linear configuration with a binding energy of 23.5 kcal mol−1. The binding energy values for the two adducts agree well with the available published experimental and theoretical data and hence are reliable. Graphical Abstract A Density Functional Theory Study of the Cu+ · O2 and Cu+ · N2 Adducts

Kinetics, equilibrium and thermodynamics of the sorption of tetrabromobisphenol A on multiwalled carbon nanotubes

Classical Monte Carlo (MC) simulations of D(2) molecules physisorbed on LiF(001) surfaces are reported and show a series of interesting commensurate structure forms, viz., p(2x2) -->p(8x2) -->p(4x2), with coverages Theta=0.5, 0.625, and 0.75, respectively, and are stable up to 8 K. These structures are consistent with recent helium atom scattering (HAS) results (the p(4x2) is not observed) in terms of coverage and stability, but disagree in terms of symmetry. The p(2x2) structure contains two D(2) molecules per unit cell, with each molecule lying parallel to the plane of the surface directly above every other cationic site. For the p(4x2) structure, there are two kinds of adsorption sites: a parallel site, as in the case of p(2x2), and a tilted site, where the D(2) molecules sit between cationic and anionic sites with the molecular axis directed toward the anionic site, with a tilt angle of theta approximately 63 degrees. Perturbation theory calculations show that the adsorbed D(2) molecules are azimuthally delocalized and hence the structures are indeed c-type. Our calculations also indicate that o-D(2) and helicoptering p-D(2) species prefer cationic sites, compared to cartwheeling p-D(2) species.

Density functional theory calculations of pentabromidooxomolybdate(V) anion with 2,2′-bipyridinium cation: Comparison between the calculated geometry and the crystal structure determination at 293 and 90 K

The bonding and structures of lithium ion carbonyl complexes, Li+·\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}