scholarly journals A theoretical study on borenium ion affinities toward ammonia, formaldehyde and chloride anions

RSC Advances ◽  
2015 ◽  
Vol 5 (93) ◽  
pp. 75895-75910 ◽  
Author(s):  
Milovan Stojanović ◽  
Marija Baranac-Stojanović
Keyword(s):  
Dft Calculations ◽  
Theoretical Study ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition

The effect of R/R′ and L on borenium ion affinities toward NH3, HCHO and Cl− has been evaluated by DFT calculations and rationalized on the basis of an energy decomposition analysis.

How electron-deficient Cp ligand facilitates Rh-catalyzed annulations with alkynes

2022 ◽  
Author(s):  
Han Gao ◽  
Lingfei Hu ◽  
Yanlei Hu ◽  
Xiangying Lv ◽  
Yanbo Wu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Ligand Effects

The mechanism and origin of CpX ligand effects on Rh-catalyzed annulations with alkynes were investigated by using DFT calculations and the approach of energy decomposition analysis (EDA). The results reveal...

scholarly journals Benchmarking lithium amide versus amine bonding by charge density and energy decomposition analysis arguments

2018 ◽  
Vol 9 (12) ◽  
pp. 3111-3121 ◽  
Author(s):  
Felix Engelhardt ◽  
Christian Maaß ◽  
Diego M. Andrada ◽  
Regine Herbst-Irmer ◽  
Dietmar Stalke
Keyword(s):  
Quantum Theory ◽  
Dft Calculations ◽  
Charge Density ◽  
Decomposition Analysis ◽  
Atoms In Molecules ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Lithium Amide ◽  
Experimental Charge Density ◽  
Amide Versus

We investigated [{(Me2NCH2)2(C4H2N)}Li]2 (1) by means of experimental charge density calculations based on the quantum theory of atoms in molecules (QTAIM) and DFT calculations using energy decomposition analysis (EDA).

scholarly journals From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

2021 ◽  
Vol 72 (1) ◽  
pp. 641-666
Author(s):  
Yuezhi Mao ◽  
Matthias Loipersberger ◽  
Paul R. Horn ◽  
Akshaya Das ◽  
Omar Demerdash ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Intermolecular Interaction ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Radical Cations ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Pauli Repulsion

Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful numerical experiment for predicting intermolecular interaction energies. However, no chemical insight is gained in this way beyond predictions of observables. Energy decomposition analysis (EDA) can quantitatively bridge this gap by providing values for the chemical drivers of the interactions, such as permanent electrostatics, Pauli repulsion, dispersion, and charge transfer. These energetic contributions are identified by performing DFT calculations with constraints that disable components of the interaction. This review describes the second-generation version of the absolutely localized molecular orbital EDA (ALMO-EDA-II). The effects of different physical contributions on changes in observables such as structure and vibrational frequencies upon complex formation are characterized via the adiabatic EDA. Example applications include red- versus blue-shifting hydrogen bonds; the bonding and frequency shifts of CO, N2, and BF bound to a [Ru(II)(NH3)5]2 + moiety; and the nature of the strongly bound complexes between pyridine and the benzene and naphthalene radical cations. Additionally, the use of ALMO-EDA-II to benchmark and guide the development of advanced force fields for molecular simulation is illustrated with the recent, very promising, MB-UCB potential.

Hetero-Diels–Alder reactions involving Fe(CO)3-coordinated dienal and formyltrimethylenemethane catalyzed by Lewis acids — A theoretical study

2009 ◽  
Vol 87 (7) ◽  
pp. 1074-1080 ◽  
Author(s):  
Carles Acosta-Silva ◽  
Òscar González-Blanco ◽  
Vicenç Branchadell
Keyword(s):  
Lewis Acids ◽  
Density Functional ◽  
Theoretical Study ◽  
Decomposition Analysis ◽  
Diels Alder ◽  
The Other ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Trans Conformer ◽  
The One

The hetero-Diels–Alder reactions of butadiene with Fe(CO)3-coordinated formylbutadiene and formyltrimethylenemethane catalyzed by Lewis acids have been theoretically studied through density functional calculations. The results obtained show that, for the reaction with (formylbutadiene)Fe(CO)3, the kinetically most favourable product is the one corresponding to the attack of butadiene on the s-cis conformer of the formylbutadiene fragment when the reaction is catalyzed by BF3, and the one corresponding to the attack on the s-trans conformer when the catalyst is TiCl4. On the other hand, for the reaction with (formyltrimethylenemethane)Fe(CO)3 catalyzed by BF3, the product corresponding to the attack on the s-trans conformer is predicted to be favoured. These results have been interpreted through an energy decomposition analysis of the potential-energy barriers.

Theoretical studies on structure, formation and nature of bond in a Disila-, Digerma- and distannacyclobutene ring

2016 ◽  
Vol 15 (04) ◽  
pp. 1650032 ◽  
Author(s):  
Mehdi Bayat ◽  
Fatemeh Amraie ◽  
Sadegh Salehzadeh
Keyword(s):  
Structure Formation ◽  
Theoretical Study ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Group 14 ◽  
Group 14 Elements ◽  
Covalent Contribution ◽  
Formation Energies ◽  
Wiberg Bond Indices

A theoretical study on the structure, formation and nature of E–E and C–E bonds (E[Formula: see text][Formula: see text][Formula: see text]Si, Ge, Sn) in catenated compounds of the group 14 elements including disila-, digerma- and distannacyclobutene ring formed from the reaction of 1-thiacyclohept-4-yne and E(NR)2SiR2 molecules [E[Formula: see text][Formula: see text][Formula: see text]Si, Ge, Sn, R[Formula: see text][Formula: see text][Formula: see text]t-Bu, H, F, Cl, Br] in 1:2 mole ratio has been investigated at the M06/def2-TZVPP level of theory. The results showed that the formation energy of the products of the reaction above with Si(NBr)2SiBr2 and Sn(NF)2SiF2 reactants has greatest and the smallest value, respectively. In agreement with the values of formation energies, both the calculated Wiberg bond indices (WBI) for E—E and C—E bonds and [Formula: see text](BCP) of E—E bond in the products of two above reactants have largest and smallest values, respectively. The nature of E—E bond in the products was also studied with atoms in molecules (AIM) and natural bond orbital (NBO) analyses. The data confirmed that the E—E bond is partly covalent. In addition, the nature of C—E bond was investigated with energy decomposition analysis (EDA) and it was shown that the covalent contribution is in the range 48–53% depending on the types of E atom and corresponding substituents.

scholarly journals Looking at the big picture in activation strain model/energy decomposition analysis: the case of the ortho–para regioselectivity rule in Diels–Alder reactions

2020 ◽  
Vol 18 (6) ◽  
pp. 1104-1111 ◽  
Author(s):  
Nicolás Grimblat ◽  
Ariel M. Sarotti
Keyword(s):  
Dft Calculations ◽  
Decomposition Analysis ◽  
Diels Alder ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Big Picture ◽  
Strain Model

The regioselectivity of the DA reaction is predicted by the ortho–para rule which has been explained from FMO theory. Using DFT calculations and ASM/EDA, we found that the results vary depending the position where it is performed.

scholarly journals Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

2020 ◽  
Vol 22 (23) ◽  
pp. 12867-12885
Author(s):  
Yuezhi Mao ◽  
Daniel S. Levine ◽  
Matthias Loipersberger ◽  
Paul R. Horn ◽  
Martin Head-Gordon
Keyword(s):  
Dft Calculations ◽  
Second Generation ◽  
Decomposition Analysis ◽  
Closed Shell ◽  
Energy Decomposition Analysis ◽  
Proper Treatment ◽  
Energy Decomposition ◽  
Localized Molecular Orbitals ◽  
Intermolecular Complexes ◽  
Molecule Interactions

Proper treatment of intermolecular complexes formed by radicals and closed-shell molecules in energy decomposition analysis of DFT calculations.

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