Electronic Properties of Aldehyde Complexes Using DFT for Electrooptical Activity

2022 ◽  
Vol 1048 ◽  
pp. 212-220
Author(s):  
Marla Prasanti ◽  
Anjali Jha ◽  
Ch. Ravi Shankar Kumar

Characterization of materials infer for physical and chemical properties that depend on its molecular structure. Structure of molecule has its dependence on respective electrons of molecule under consideration occupying their positions that correspond to changes in density of electrons. Many theories of its kind were developed to study density of electrons with roots from wavefunction method and electron density method. Wavefunction method has its dependence with linear combination of atomic orbitals, Born approximation, variational principle ,potential energy surfaces for development of Huckel theory, Hartree fock self-consistent theory. Electron density method includes Ab-intio method and density functional theory is possible with Kohenberbg-Kohn existence theorem and Kohn Sham formalism. Density functional studies has diverted attention of researches for properties dependent on structure with use of quantum mechanical descriptors that influence chemical reactivity of molecule forming complexes with properties responsible for electrooptical activity. In the present work complexes with p-anisaldehyde were studied with set of anilines using Gaussian 16 package with B3LYP method. Studies in present work were analyzed from computed infrared spectra responsible for formation of complexes with shifts in wavenumbers; quantum mechanical descriptors for electronic properties. A feature of study is that complexes with p-nitroaniline have greater tendency influence on electronic properties responsible for electrooptical activity due to electrophilic nature.

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
Author(s):  
C.Z. WANG ◽  
B.L. ZHANG ◽  
K.M. HO ◽  
X.Q. WANG

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.


Molecules ◽  
2020 ◽  
Vol 25 (5) ◽  
pp. 1085 ◽  
Author(s):  
Mar Ríos-Gutiérrez ◽  
Luis R. Domingo ◽  
M’hamed Esseffar ◽  
Ali Oubella ◽  
My Youssef Ait Itto

The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-components (TACs) permits its characterisation as carbenoid and zwitterionic TACs, thus having a different reactivity. The analysis of the conceptual Density Functional Theory (DFT) indices accounts for the very low polar character of these 32CA reactions, while analysis of the DFT energies accounts for the opposite chemoselectivity experimentally observed. Topological analysis of the ELF along the single bond formation makes it possible to characterise the mechanisms of these 32CA reactions as cb- and zw-type. The present MEDT study supports the proposed classification of 32CA reactions into pdr-, pmr-, cb- and zw-type, thus asserting MEDT as the theory able to explain chemical reactivity in Organic Chemistry.


2018 ◽  
Vol 20 (32) ◽  
pp. 20970-20980 ◽  
Author(s):  
Jefferson Maul ◽  
Iêda Maria Garcia dos Santos ◽  
Julio Ricardo Sambrano ◽  
Silvia Casassa ◽  
Alessandro Erba

In this study we explore the implications of oxygen vacancy formation and of copper doping in the orthorhombic CaSnO3 perovskite, by means of density functional theory, focusing on energetic and electronic properties.


2015 ◽  
Vol 2015 ◽  
pp. 1-14 ◽  
Author(s):  
Yoshitaka Fujimoto

Doping with heteroatoms is one of the most effective methods to tailor the electronic properties of carbon nanomaterials such as graphene and carbon nanotubes, and such nanomaterials doped with heteroatom dopants might therefore provide not only new physical and chemical properties but also novel nanoelectronics/optoelectronics device applications. The boron and nitrogen are neighboring elements to carbon in the periodic table, and they are considered to be good dopants for carbon nanomaterials. We here review the recent work of boron and nitrogen doping effects into graphene monolayer as well as bilayer on the basis of the first-principles electronic structure calculations in the framework of the density-functional theory. We show the energetics and the electronic properties of boron and nitrogen defects in graphene monolayer and bilayer. As for the nitrogen doping, we further discuss the stabilities, the growth processes, and the electronic properties associated with the plausible nitrogen defect formation in graphene which is suggested by experimental observations.


2016 ◽  
Vol 387 ◽  
pp. 894-901 ◽  
Author(s):  
Leandro F. Fortunato ◽  
Carolina E. Zubieta ◽  
Silvia A. Fuente ◽  
Patricia G. Belelli ◽  
Ricardo M. Ferullo

2003 ◽  
Vol 02 (02) ◽  
pp. 245-256 ◽  
Author(s):  
A. Sayede ◽  
B. Khelifa ◽  
C. Mathieu ◽  
H. Aourag

Structure and electronic properties of the α-MoO3(100) surface, as well as H adsorption on the α-MoO3(100) surface have been studied with periodic slab Hartree–Fock calculations. Gradient corrected density functional calculations have been performed in this study. The structure and electronic properties of the (100) surface are in agreement with experimental and previous theoretical results. Local electronic structure near the different surface oxygen sites are analyzed with Mulliken Population Analysis. The oxide is partially ionic and the symmetrically oxygens exhibit more ionic feature while the terminal oxygens are more covalent. Electrostatic potentials show broad negative minima above the terminal oxygen centers, which suggest that electrophilic adparticles, like H, resulting from surface reactions, will be attracted preferentially at these sites. The results of the H adsorption on the (100) surface are interpreted based on charge-transfer interactions between the surface and H species. It is found that terminal oxygen sites are the most stable binding site. Ionic relaxation of the α-MoO3(100) surface for the adsorption of hydrogen has no effect on the chemical properties and hydrogen atoms adsorbed favorably on the α-MoO3(100) surface at full coverage.


2016 ◽  
Vol 18 (37) ◽  
pp. 25984-25992 ◽  
Author(s):  
David A. Miranda ◽  
Paulo R. Bueno

We demonstrate that capacitance spectroscopy experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems.


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