A multireference energy decomposition scheme with respect to fragment valence states

1984 ◽  
Vol 64 (4) ◽  
pp. 259-263 ◽  
Author(s):  
F. Bernardi ◽  
A. Bottoni ◽  
M. A. Robb
Keyword(s):  
Energy Decomposition ◽  
Decomposition Scheme ◽  
Valence States

Implementation of the interacting quantum atoms energy decomposition with the CASPT2 method

2021 ◽  
Author(s):  
Jesús Jara-Cortés ◽  
Edith Leal-Sánchez ◽  
Evelio Francisco ◽  
Jose A. Perez-Pimienta ◽  
Ángel Martín Pendás ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Real Space ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Energy Decomposition ◽  
Complete Active Space ◽  
Active Space ◽  
Decomposition Scheme ◽  
Interacting Quantum Atoms ◽  
Second Order Perturbation Theory

We present an implementation of the interacting quantum atoms energy decomposition scheme (IQA) with the complete active space second-order perturbation theory (CASPT2). This combination yields a real-space interpretation tool with...

Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

2014 ◽  
Vol 119 (29) ◽  
pp. 9056-9067 ◽  
Author(s):  
Marwa H. Farag ◽  
Manuel F. Ruiz-López ◽  
Adolfo Bastida ◽  
Gérald Monard ◽  
Francesca Ingrosso
Keyword(s):  
Interaction Energy ◽  
Energy Decomposition ◽  
Decomposition Scheme ◽  
Hydration Effect

scholarly journals Nature and strength of chalcogen–π bonds

2018 ◽  
Vol 20 (43) ◽  
pp. 27592-27599 ◽  
Author(s):  
Marco Bortoli ◽  
Shah Masood Ahmad ◽  
Trevor A. Hamlin ◽  
F. Matthias Bickelhaupt ◽  
Laura Orian
Keyword(s):  
Molecular Orbital ◽  
Model Systems ◽  
Bonding Mechanism ◽  
Molecular Orbital Theory ◽  
Energy Decomposition ◽  
Orbital Theory ◽  
Decomposition Scheme

We have analyzed the chalcogen–π bonding mechanism in a systematic series of model systems through Kohn–Sham molecular orbital theory and a quantitative energy decomposition scheme.

Energy Decomposition Scheme Based on the Generalized Kohn–Sham Scheme

2014 ◽  
Vol 118 (13) ◽  
pp. 2531-2542 ◽  
Author(s):  
Peifeng Su ◽  
Zhen Jiang ◽  
Zuochang Chen ◽  
Wei Wu
Keyword(s):  
Energy Decomposition ◽  
Decomposition Scheme

scholarly journals Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations

2021 ◽  
Vol 22 (10) ◽  
pp. 5337
Author(s):  
Ghodrat Mahmoudi ◽  
Maria G. Babashkina ◽  
Waldemar Maniukiewicz ◽  
Farhad Akbari Afkhami ◽  
Bharath Babu Nunna ◽  
...  
Keyword(s):  
Long Range ◽  
Reaction Medium ◽  
Azomethine Nitrogen ◽  
Coordination Geometry ◽  
Energy Decomposition ◽  
Exchange Correlation ◽  
Decomposition Scheme ◽  
Thiosemicarbazone Ligand ◽  
Homoleptic Complex ◽  
Independent Molecules

In this work, we report solvent-induced complexation properties of a new N2S2 tetradentate bis-thiosemicarbazone ligand (H2LI), prepared by the condensation of 4-phenylthiosemicarbazide with bis-aldehyde, namely 2,2’-(ethane-1,2-diylbis(oxy)dibenzaldehyde, towards nickel(II). Using ethanol as a reaction medium allowed the isolation of a discrete mononuclear homoleptic complex [NiLI] (1), for which its crystal structure contains three independent molecules, namely 1-I, 1-II, and 1-III, in the asymmetric unit. The doubly deprotonated ligand LI in the structure of 1 is coordinated in a cis-manner through the azomethine nitrogen atoms and the thiocarbonyl sulfur atoms. The coordination geometry around metal centers in all the three crystallographically independent molecules of 1 is best described as the seesaw structure. Interestingly, using methanol as a reaction medium in the same synthesis allowed for the isolation of a discrete mononuclear homoleptic complex [Ni(LII)2] (2), where LII is a monodeprotonated ligand 2-(2-(2-(2-(dimethoxymethyl)phenoxy)ethoxy)benzylidene)-N-phenylhydrazine-1-carbothioamide (HLII). The ligand LII was formed in situ from the reaction of LI with methanol upon coordination to the metal center under synthetic conditions. In the structure of 2, two ligands LII are coordinated in a trans-manner through the azomethine nitrogen atom and the thiocarbonyl sulfur atom, also yielding a seesaw coordination geometry around the metal center. The charge and energy decomposition scheme ETS-NOCV allows for the conclusion that both structures are stabilized by a bunch of London dispersion-driven intermolecular interactions, including predominantly N–H∙∙∙S and N–H∙∙∙O hydrogen bonds in 1 and 2, respectively; they are further augmented by less typical C–H∙∙∙X (where X = S, N, O, π), CH∙∙∙HC, π∙∙∙π stacking and the most striking, attractive long-range intermolecular C–H∙∙∙Ni preagostic interactions. The latter are found to be determined by both stabilizing Coulomb forces and an exchange-correlation contribution as revealed by the IQA energy decomposition scheme. Interestingly, the analogous long-range C–H∙∙∙S interactions are characterized by a repulsive Coulomb contribution and the prevailing attractive exchange-correlation constituent. The electron density of the delocalized bonds (EDDB) method shows that the nickel(II) atom shares only ~0.8|e| due to the σ-conjugation with the adjacent in-plane atoms, demonstrating a very weak σ-metalloaromatic character.

Coordination chemistry of oxygen difluoride — an ETS-NOCV analysis

2016 ◽  
Vol 94 (2) ◽  
pp. 149-154 ◽  
Author(s):  
Heiko Jacobsen
Keyword(s):  
Coordination Chemistry ◽  
Transition Metal ◽  
Density Functional ◽  
Donor Ligands ◽  
Energy Decomposition ◽  
Bond Behavior ◽  
Decomposition Scheme ◽  
The Difference ◽  
Potential Ligand ◽  
Transition Metal Fragments

Oxygen difluoride most likely does not form stable complexes with transition metal fragments but initiates formation of halides, oxides, and oxyhalides. This conclusion is drawn as the result of density functional calculations (BP86/TZVP). The interaction between OF2 as potential ligand and the transition metal fragment Cr(CO)5 provides the model scenario. A combined charge and energy decomposition scheme (ETS-NOCV) for bond analysis illustrates the difference in bond behavior between typical donor ligands and oxygen difluoride.

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