scholarly journals Co-ordination ability of Vinyl Imidazole(VIm), Imidazole(Im), Indazole(In), Ammonia(NH3) and Dimethyl sulphoxide (DMSO) Ligands in Ruthenium Complexes

2020 ◽  
Vol 36 (6) ◽  
pp. 1134-1142
Author(s):  
Rahul Sarma Baruah ◽  
Rinki Moni Kalita ◽  
Chitrani Medhi
Keyword(s):  
Electron Density ◽  
Population Analysis ◽  
Donor Site ◽  
Slight Variation ◽  
Dissociation Energies ◽  
Density Mapping ◽  
Anti Cancer ◽  
Coordinate Bond ◽  
Ru Complexes ◽  
Homo Lumo

Few essential electronic properties of potential anti-cancer complexes are examined using quantum mechanical calculations. The co-ordination ability of these ligands with the central Ru metal has been assessed. The ionization energies and HOMO-LUMO gaps are used to explain the coordinate bond formation between ligand and Ru. The variation of charges from natural population analysis(NPA) of the donor sites of ligands is fairly similar to the trends in the coordinate bond distances despite the presence of other ligands in these Ru complexes. Slight variation of coordinate bonds (Ru-donor site) has been found. In addition, Cl dissociation energies from these complexes do not vary much and the trend of the energy values are similar to oxidation energies of these complexes. The NPA charges and HOMO-LUMO electron density mapping indicate that the electron density around Ru metal is increasing, which suggests that the migration of electron density is towards Ru.

Topological properties of the electronic structures of the reactants, transition states, and products of the reactions of the hydroxyl radical with the series C2HnF6−n, n = 1–6

1996 ◽  
Vol 74 (6) ◽  
pp. 786-800 ◽  
Author(s):  
Jaime M. Martell ◽  
James B. Tee ◽  
Russell J. Boyd
Keyword(s):  
Hydroxyl Radical ◽  
Electron Density ◽  
Critical Points ◽  
Population Analysis ◽  
Transition States ◽  
Reaction Centre ◽  
Topological Properties ◽  
Mulliken Population ◽  
Dissociation Energies ◽  
Reaction Proceeds

Properties of the bond critical points, including the electron density and its Laplacian, and distances to bonded nuclei, for all species (reactants, transition states, and products) in the reactions of the hydroxyl radical with the series C2HnF6−nn = 1–6 were calculated using Bader's atoms-in-molecules methodology. The electron density and its Laplacian at the bond critical points correlate with bond strength, as measured by bond dissociation energies. The positions of the bond critical points vary with the electronegativity of surrounding atoms. Charge development in the course of the reactions was monitored using Mulliken population analysis at the HF/6-31G(d), HF/6-311G(d,p)//HF/6-31G(d), MP2/6-311G(d,p)//HF/6-31G(d), and HF/6-311G(d,p)//MP2/6-31G(d,p) levels of theory, and natural population analysis and Bader population analysis at the highest common level of theory, MP2/6-311G(d,p)//HF/6-31G(d). In general, there is a buildup of charge in the transition states, concentrated near the reaction centre, which dissipates somewhat as the reaction proceeds to products. The description of charge transfer varies somewhat with the three methods. Key words: topological properties, atomic charges, charge development, reactions of the hydroxyl radical with fluorinated ethanes.

Electron Pairing and Chemical Bonds. Physical Meaning of Effective Pairs

1994 ◽  
Vol 59 (12) ◽  
pp. 2567-2578 ◽  
Author(s):  
Robert Ponec ◽  
Filip Uhlík
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Physical Meaning ◽  
Electron Density Distribution ◽  
Mutual Coupling ◽  
Population Analysis ◽  
Point Of View ◽  
Chemical Bonds ◽  
Conditional Probabilities ◽  
Electron Pairing

The physical meaning of the so-called effective pairs which have been introduced recently within the formalism of pair population analysis is discussed using the analysis of conditional probabilities of electron density distribution for electron 1 with the reference electron fixed in a certain point 2. It is demonstrated that from the point of view of the mutual coupling of electron motions, the effective pairs behave analogously to singlet pairs. Based on this finding, effective pairs can be interpreted as the fraction of singlet pairs that is directly involved in bonding.

Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1–6) clusters

2019 ◽  
Vol 33 (22) ◽  
pp. 1950254 ◽  
Author(s):  
Zhi Li ◽  
Zhen Zhao ◽  
Qi Wang ◽  
Tong-Tong Shi
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Steel Industry ◽  
Population Analysis ◽  
Total Spin ◽  
Spontaneous Generation ◽  
Mulliken Population ◽  
Electronic And Magnetic Properties ◽  
Homo Lumo

To understand sulfide inclusions in the steel industry, the structures, stabilities, electronic and magnetic properties of the Mn[Formula: see text]S and Mn[Formula: see text]S2 (n=1–6) clusters are investigated by using first-principles. The results show that the S atoms prefer to occupy the outside surface center of the Mn[Formula: see text] (n = 3–6) clusters. Chiral isomers are occurred to the Mn5S2 isomers. The Mn2S, Mn2S2 clusters are more stable than their neighbors. However, the MnS, S2, and Mn5I2 clusters possess higher dynamic stability than their neighbors by the HOMO–LUMO gaps. The Mn[Formula: see text]S and Mn[Formula: see text]S2 (n = 1–6) clusters prefer to spontaneous generation by Gibbs free energy. A few 4s orbital electrons of Mn atoms transferred to the S atoms by Mülliken population analysis. For the other Mn[Formula: see text]S (n = 1–6) clusters, the spin density (17.256) of the ground-state Mn6S clusters is the largest. For the Mn[Formula: see text]S2 (n = 1–6) clusters, the total spin (9.604) of the ground-state Mn2S2 cluster is the largest.

Three-Dimensional Electron Density Mapping of Shape-Controlled Nanoparticle by Focused Hard X-ray Diffraction Microscopy

Nano Letters ◽  
2010 ◽  
Vol 10 (5) ◽  
pp. 1922-1926 ◽  
Author(s):  
Yukio Takahashi ◽  
Nobuyuki Zettsu ◽  
Yoshinori Nishino ◽  
Ryosuke Tsutsumi ◽  
Eiichiro Matsubara ◽  
...  
Keyword(s):  
Electron Density ◽  
Three Dimensional ◽  
Dimensional Electron ◽  
X Ray Diffraction ◽  
X Ray ◽  
Density Mapping ◽  
Shape Controlled ◽  
Diffraction Microscopy

AMELIORATING THE FORMATION OF FULLERENE COMPLEXES WITH AMINO ACIDS: A THEORETICAL STUDY

2011 ◽  
Vol 25 (32) ◽  
pp. 4667-4678 ◽  
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Amino Acids ◽  
Theoretical Study ◽  
Biological Systems ◽  
Band Gaps ◽  
Dissociation Energies ◽  
Fullerene Complexes ◽  
Homo Lumo

The present study is geared towards investigating methods to increase the tendency of fullerene structures to aggregate with biological systems. To accomplish this task, the encapsulation of metals inside a fullerene structure was performed. The calculations performed demonstrate that the Ca @ C 60 structure leads to stronger interactions with amino acids at the DFT-BLYP/DND level of theory. Correlations of the dissociation energies, HOMO/LUMO band gaps and hardness are discussed.

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