Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules

2021 ◽  
pp. 149545
Author(s):  
Nicholas Dimakis ◽  
Om Vadodaria ◽  
Korinna Ruiz ◽  
Sanju Gupta
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Quantum Theory ◽  
Molybdenum Disulfide ◽  
Density Functional ◽  
Atoms In Molecules ◽  
Functional Theory ◽  
Structure Information

Density Functional Theory and Quantum Theory of Atoms in Molecules Analysis: Influence of Intramolecular Interactions on Pirouetting Movement in Tetraalkylsuccinamide[2]rotaxanes

2017 ◽  
Vol 17 (11) ◽  
pp. 5845-5857 ◽  
Author(s):  
Marcos A. P. Martins ◽  
Leticia V. Rodrigues ◽  
Alexandre R. Meyer ◽  
Clarissa P. Frizzo ◽  
Manfredo Hörner ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Density Functional ◽  
Intramolecular Interactions ◽  
Atoms In Molecules ◽  
Functional Theory

A Quantum Theory of Atoms-in-Molecules Perspective and DFT Study of Two Natural Products: Trans-Communic Acid and Imbricatolic Acid

2017 ◽  
Vol 70 (3) ◽  
pp. 328 ◽  
Author(s):  
Sarvesh Kumar Pandey ◽  
Mohammad Faheem Khan ◽  
Shikha Awasthi ◽  
Reetu Sangwan ◽  
Sudha Jain
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Atoms In Molecules ◽  
Reactivity Index ◽  
Chemical Hardness ◽  
Functional Theory ◽  
Bond Path ◽  
Topological Features

The topological features of the charge densities, ρ(r), and the chemical reactivity of two most biologically relevant and chemically interesting scaffold systems i.e. trans-communic acid and imbricatolic acid have been determined using density functional theory. To identify, characterize, and quantify efficiently, the non-covalent interactions of the atoms in the molecules have been investigated quantitatively using Bader's quantum theory of atoms-in-molecules (QTAIM) technique. The bond path is shown to persist for a range of weak H···H as well as C···H internuclear distances (in the range of 2.0–3.0 Å). These interactions exhibit all the hallmarks of a closed-shell weak interaction. To get insights into both systems, chemical reactivity descriptors, such as HOMO–LUMO, ionization potential, and chemical hardness, have been calculated and used to probe the relative stability and chemical reactivity. Some other useful information is also obtained with the help of several other electronic parameters, which are closely related to the chemical reactivity and reaction paths of the products investigated. Trans-communic acid seems to be chemically more sensitive when compared with imbricatolic acid due to its experimentally observed higher half-maximal inhibitory concentration (bioactivity parameter) value, which is in accordance with its higher chemical reactivity as theoretically predicted using density functional theory-based reactivity index. The quantum chemical calculations have also been performed in solution using different solvents, and the relative order of their structural and electronic properties as well as QTAIM-based parameters show patterns similar to those observed in gas phase only. This study further exemplifies the use and successful application of the bond path concept and the quantum theory of atoms-in-molecules.

Competing mechanisms for the reaction of dichloropropynylborane with 2-tert-butylbutadiene. Diels–Alder reaction versus alkynylboration

RSC Advances ◽  
2015 ◽  
Vol 5 (86) ◽  
pp. 70147-70155 ◽  
Author(s):  
Margarita M. Vallejos ◽  
Silvina C. Pellegrinet
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Density Functional ◽  
Alder Reaction ◽  
Diels Alder ◽  
Atoms In Molecules ◽  
Functional Theory ◽  
Diels Alder Reaction

Density functional theory and the quantum theory of atoms in molecules approach were used to study two competing process: the Diels–Alder reaction and the 1,4-alkynylboration.

scholarly journals Theoretical Investigations of the BaRh2Ge4X6 (X = S, Se, Te) Compounds

Energies ◽  
2020 ◽  
Vol 13 (23) ◽  
pp. 6434
Author(s):  
Pascal Boulet ◽  
Marie-Christine Record
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Electronic Transport ◽  
Figure Of Merit ◽  
Density Functional ◽  
Atoms In Molecules ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Computational Approaches ◽  
Theoretical Investigations

The thermoelectric (TE) properties of the BaM2Ge4X6 compounds, where M = Rh and X = S, Se, Te, were investigated by computational approaches using density-functional theory and semi-classical Boltzmann theory for electronic transport. It was found that these compounds bear good TE properties, in particular BaRh2Ge4Te6, for which the figure of merit was estimated to reach 1.51 at 300 K. As this compound has not yet been proved to be stable, we also investigated BaRh2Ge4S4Te2 by assuming that replacing tellurium by sulphur could stabilize the tellurium-containing structure. It was found that the TE properties are good. The quantum theory of atoms in molecules was used to investigate the nature of the chemical interactions that prevail in these compounds. A wide variety of interactions were evidenced, from van der Waals interactions to ionic and polar-covalent ones, which could explain the good TE performance of these compounds.

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