scholarly journals Theoretical study on the nature of Gold-X(IVA) interaction

2021 ◽  
Author(s):  
Wanli Zhang ◽  
Xinying Li
Keyword(s):  
Interaction Energy ◽  
Interaction Strength ◽  
Decomposition Analysis ◽  
Electronic Energy ◽  
Basis Sets ◽  
Energy Decomposition Analysis ◽  
Positive Contribution ◽  
Negative Contribution ◽  
Density Values ◽  
Total Interaction

Structures, stabilities, and interactions of AuX (X = C - Pb) series are theoretically investigated at CCSD(T) and B3LYP levels with extend basis sets. Natural bond orbital analysis shows that the Au-X interaction is resulted by the overlap of sp hybrid on X and 6s5d hybrid on Au atom. Laplacian and total electronic energy density values at BCP shows the “intermediate type” of Au-X (X = Si, Ge, Sn, Pb) interactions and covalent type of Au-C interaction. Moreover, analysis of electron density deformation shows pronounced charge accumulation in the middle of the region between lighter X and Au, suggesting obvious covalent character of interaction. ELF shows increased covalency from X = Pb to X = C. Energy decomposition analysis shows positive steric contribution and negative quantum contributions to the Au-X interactions. Comparing the interaction energy of AuC with other AuX series, the decrease of interaction strength between them is caused by the positive contribution of steric effect and the negative contribution of quantum and electrostatic effects. Steric charge distribution shows interaction type causes effects to distribution of steric charge. And steric energy is correlated positively with the total interaction energy and correlated positively with the steric charge deformation at BCP.

scholarly journals Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

2015 ◽  
Vol 44 (10) ◽  
pp. 3177-3211 ◽  
Author(s):  
Maximillian J. S. Phipps ◽  
Thomas Fox ◽  
Christofer S. Tautermann ◽  
Chris-Kriton Skylaris
Keyword(s):  
Drug Interaction ◽  
Charge Transfer ◽  
Interaction Energy ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Chemical Components ◽  
Protein Drug ◽  
Interaction Patterns ◽  
Energy Decomposition

The partitioning of the interaction energy into chemical components such as electrostatics, polarization, and charge transfer is possible with energy decomposition analysis approaches. We review and evaluate these for biomolecular applications.

The Dewar–Chatt–Duncanson model reversed — Bonding analysis of group-10 complexes [(PMe3)2M–EX3] (M = Ni, Pd, Pt; E = B, Al, Ga, In, Tl; X = H, F, Cl, Br, I)

2009 ◽  
Vol 87 (10) ◽  
pp. 1470-1479 ◽  
Author(s):  
Catharina Goedecke ◽  
Pierre Hillebrecht ◽  
Till Uhlemann ◽  
Robin Haunschild ◽  
Gernot Frenking
Keyword(s):  
Metal Atom ◽  
Decomposition Analysis ◽  
Basis Sets ◽  
Energy Decomposition Analysis ◽  
Bond Dissociation Energies ◽  
Energy Decomposition ◽  
Group 13 ◽  
Orbital Interactions ◽  
Bond Dissociation ◽  
Dissociation Energies

Quantum chemical calculations using BP86 with TZ2P basis sets were carried out to elucidate the structures and the bond–bond dissociation energies of the donor–acceptor complexes [(PMe3)2M–EX3] with X = H, F, Cl, Br, I; E = B, Al, Ga, In, Tl; and M = Ni, Pd, Pt. The nature of the metal–ligand bond was investigated with an energy decomposition analysis. The geometry optimizations gave for most compounds T-shaped structures with nearly linear P–M–P angles where the EX3 ligand has either a staggered or eclipsed conformation with respect to the PMP plane. The energy differences between the conformations are very small which means that there is nearly free rotation about the M–EX3 axis. The equilibrium structures of eight nickel compounds have a distorted geometry where one E–X bond is engaged in attractive interactions with the metal atom which yields a distorted square-planar arrangement of the metal atom. The complex [(PMe3)2Ni–TlI3] exhibits two attractive interactions between Tl–I bonds and the metal which features a five-coordinated metal atom. The calculated bond dissociation energies show that the boron complexes exhibit a different trend for the De values than the heavier group-13 homologues. The results for the Pd and Pt complexes suggest that the [(PMe3)2M–BX3] bond strength increases with F < Cl < Br < I < H which means that the BH3 ligands are the most strongly bonded Lewis acids and BF3 is the most weakly bonded species . The trend for the heavier group-13 complexes [(PMe3)2M–EX3] where E = Al, Ga, In, Tl follows the opposite order F > Cl > Br > I > H. The energy decomposition analysis of the M–EX3 bonds indicates a substantial π contribution of between 12.7% and 30.3% to the total orbital interactions. There is no direct correlation between the strength of the orbital interactions or any of the other energy terms ΔEelstat or ΔEPauli which correlates with the total interaction energy. The bond dissociation energy of the EX3 ligands after breaking the M–EX3 bonds is quite large. It is shown that the intrinsic strength of the M–EX3 bonds is much larger than the BDEs and that the trends of ΔEint and De are not always the same. The EX3 ligands in [(PMe3)2M–BX3] always carry a large negative charge.

Interaction energy decomposition analysis for formic acid complexes with argon and krypton atoms

2006 ◽  
Vol 417 (1-3) ◽  
pp. 100-104 ◽  
Author(s):  
Jarosław J. Panek ◽  
Piotr K. Wawrzyniak ◽  
Zdzisław Latajka ◽  
Jan Lundell
Keyword(s):  
Formic Acid ◽  
Interaction Energy ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition

scholarly journals Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials

Nanomaterials ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 1237
Author(s):  
Sebastián Miranda-Rojas ◽  
Fernando Mendizabal
Keyword(s):  
Electron Donor ◽  
Population Analysis ◽  
Interaction Strength ◽  
Decomposition Analysis ◽  
Gold Surface ◽  
Energy Decomposition Analysis ◽  
Meta Position ◽  
Common Trend ◽  
Donor Acceptor ◽  
Non Covalent Interactions

Nowadays, the use of sulfur-based ligands to modify gold-based materials has become a common trend. Here, we present a theoretical exploration of the modulation of the chalcogenides-gold interaction strength, using sulfur, selenium, and tellurium as anchor atoms. To characterize the chalcogenide-gold interaction, we designed a nanocluster of 42 gold atoms (Au42) to model a gold surface (111) and a series of 60 functionalized phenyl-chalcogenolate ligands to determine the ability of electron-donor and -withdrawing groups to modulate the interaction. The analysis of the interaction was performed by using energy decomposition analysis (EDA), non-covalent interactions index (NCI), and natural population analysis (NPA) to describe the charge transfer processes and to determine data correlation analyses. The results revealed that the magnitudes of the interaction energies increase following the order S < Se < Te, where this interaction strength can be augmented by electron-donor groups, under the donor-acceptor character the chalcogen–gold interaction. We also found that the functionalization in meta position leads to better control of the interaction strength than the ortho substitution due to the steric and inductive effects involved when functionalized in this position.

On the nature of homo- and hetero-dinuclear metal–metal quadruple bonds — Analysis of the bonding situation and benchmarking DFT against wave function methods

2010 ◽  
Vol 88 (11) ◽  
pp. 1079-1093 ◽  
Author(s):  
Nozomi Takagi ◽  
Andreas Krapp ◽  
Gernot Frenking
Keyword(s):  
Ab Initio ◽  
Dissociation Energy ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Bond Distance ◽  
Basis Sets ◽  
Energy Decomposition Analysis ◽  
Generalized Gradient ◽  
Metal Bond ◽  
Metal Metal

Homo- and hetero-dimetallic (d–d)8 analogues of the formally quadruply bonded [Re2Cl8]2– system with the general formula [MM′Cl8]x (M, M′ = Tc, Re, Ru, Os, Rh, Ir and x = –2, –1, 0, +1, +2) have been calculated with the density functional theory (DFT) functionals SVWN, BLYP, BP86, PBE, OLYP, OPBE, HCTH, B3LYP, O3LYP, X3LYP, BH&HLYP, TPSS, VSXC, TPPSh, and ab initio methods (CASPT2, CCSD(T)) using basis sets of triple-ζ quality. The performance of the functionals for the description of the metal–metal bond distance and the bond dissociation energy as well as the singlet–triplet gap was evaluated with respect to ab initio data at the CASPT2 level. Generally, the generalized gradient approximation (GGA) functionals, BLYP, BP86, and PBE, show good performance in the description of the metal–metal bond distance and for the dissociation energy. Hybrid functionals are not to be used for compounds of the type discussed here as they lead to increasingly too short and too weak bonds with the amount of exact exchange included. All functionals underestimate the singlet–triplet gap, with the GGA functionals BLYP, BP86, PBE being the closest to the CASPT2 values. The bonding situations of the [MM′Cl8]x compounds were analyzed at the DFT level (BP86) using the natural bond orbital (NBO) method and the energy decomposition analysis. The M–M bond in homodimetallic compounds, [MMCl8]x, becomes weaker from group 7 to group 8 to group 9 metals and the bond is weaker for 4d metal systems than for 5d transition metal compounds. The M–M bonds have approximately 50% covalent and 50% electrostatic character and the covalent contribution is dominated by the π orbitals, whereas the δ orbitals do not contribute significantly to the covalent bonding. Heterodimetallic systems, [MM′Cl8]x, have significantly stronger metal–metal bonds than the homodimetallic compounds. This comes from weaker Pauli repulsion and stronger electrostatic attraction. The most stable heterodimetallic bonds are observed for 5d–5d metal pairs.

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