Analytical Insight into the Effect of Electric Field on Molecular Properties of Homonuclear Diatomic Molecules

Ajeel, Fouad N.

doi:10.2174/2405465802666170719104220

Cited by 3 publications

(6 citation statements)

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“…For homodiatomic molecules, the decrease in the atomic energy (stabilization) of one atom is larger than the increase (destabilizing effect) for the other, and thus, the total energy of the molecule decreases (gets stabilized) as has been previously discussed. 25,65 Thus, an electric field applied on the D ∞h axis of a homodiatomic molecule always stabilizes the molecule.…”

Section: Localization and Delocalizationmentioning

confidence: 99%

Manipulation of Diatomic Molecules with Oriented External Electric Fields: Linear Correlations in Atomic Properties Lead to Nonlinear Molecular Responses

2020

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Oriented external electric fields (OEEFs) have been shown to have great potential in being able to provide unprecedented control of chemical reactions, catalysis, and selectivity with applications ranging from H 2 storage to molecular machines. We report a theoretical study of the atomic origins of molecular changes because of OEEFs since understanding the characteristics of OEEF-induced couplings between atomic and molecular properties is an important step toward comprehensive understanding of the effects of strong external fields on the molecular structure, stability, and reactivity. We focus on the atomic and molecular (bond) properties of a set of homo-(H 2 , N 2 , O 2 , F 2 , and Cl 2 ) and heterodiatomic (HF, HCl, CO, and NO) molecules under intense external electric fields in the context of quantum theory of atoms in molecules (QTAIM). It is shown that the atomic properties (atomic charges, energies, and localization indices) correlate linearly with the field strengths, but molecular properties (bond length, electron density at the bond critical point, and electron delocalization index) exhibit nonlinear responses to the imposed fields. In particular, the changes in the electron density distribution alter the shapes and locations of the zero-flux surfaces, atomic volumes, atomic electron population, and localization/ delocalization indices. The topography and topology of the molecular electrostatic potential undergo dramatic changes. External fields also perturb the covalent−polar−ionic characteristic of the studied chemical bonds, hallmarking the impact of electric fields on the stability and reactivity of chemical compounds. The findings are well-rationalized within the framework of the QTAIM and form a coherent conceptual understanding of these effects in prototypical diatomic molecules.

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Section: Localization and Delocalizationmentioning

confidence: 99%

Manipulation of Diatomic Molecules with Oriented External Electric Fields: Linear Correlations in Atomic Properties Lead to Nonlinear Molecular Responses

2020

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“…Using estimated DFT-based descriptors, the compounds' reactivity and stability were assessed using Eq. (1-4) [30,34].…”

Section: Computational Analysismentioning

confidence: 99%

Synthesis, Characterization, and Theoretical Study of Novel Charge-Transfer Complexes Derived from 3,4-Selenadiazobenzophenone

Mohammed

Al-Saadawy²

2022

Indones. J. Chem.

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In the current study, a direct method was used to synthesize a new series of charge-transfer complex compounds. Reaction of different quinones with 3,4-selenadiazo benzophenone in a 1:1 mole ratio by acetonitrile gave a unique charge-transfer complex compound in a good yield. All compounds were characterized by UV-Vis, FTIR, 1H-NMR, and 13C-NMR. The analysis findings agreed with the produced compound’s proposed chemical structures. The molecular structure of the produced charge-transfer complex compounds has been investigated using density functional theory. The basis set of 3–21G geometrical designs throughout the geometry optimization, HOMO surfaces, LUMO surfaces, and energy gap has been created. The acceptor and donor have also been studied by comparing the HOMO energies of the charge-transfer complexes. The lower case, electron affinity, ionization potential, electronegativity, and electrophilicity where the total energies of donor-acceptor system and geometric structures demonstrate this structure’s stability. Additionally, the donor-acceptor system has higher reactivity than other systems and larger average polarizability when compared to the donor and acceptor. The findings of this study enable us to choose the kind of bridge that will interact with the donor and acceptor to determine the physical characteristics of the donor-bridge-acceptor.

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“…This method described all atoms using the 3-21G basis set with Gaussian 09 program [19]. The reactivity and the stability of the compounds were evaluated using DFT-based descriptors that were calculated [26][27]:…”

Section: Computational Studymentioning

confidence: 99%

“…Where μ, η, S, and ω are the chemical potential, chemical hardness, chemical softness, and electrophilicity, respectively, while E, N, and V(r ⃗) are the total electron energy, number of electrons, and external potential, respectively. Two different methods were used to compute the above global quantities; the first is a finite difference approximation, based on the differences of total electronic energies when an electron is removed or added following the neutral molecule, and the second is Koopman's theorem, which is based on the differences between the HOMO and LUMO energies of the molecule [26][27][28]. By using a finite difference approximation, the global quantities can be given by [26][27][28]:…”

Section: Computational Studymentioning

confidence: 99%

“…Two different methods were used to compute the above global quantities; the first is a finite difference approximation, based on the differences of total electronic energies when an electron is removed or added following the neutral molecule, and the second is Koopman's theorem, which is based on the differences between the HOMO and LUMO energies of the molecule [26][27][28]. By using a finite difference approximation, the global quantities can be given by [26][27][28]:…”

Section: Computational Studymentioning

confidence: 99%

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Synthesis, Characterization and Theoretical Studies of New Organotellurium Compounds Based on (4-(((1S,E)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)amino)phenyl)mercury(II) Chloride

Al-Saadawy

2021

Indones. J. Chem.

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The current study aimed to prepare new organomercury and organotellurium compounds based on the condensation reaction of 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (camphor) and p-aminophenyl mercuric(II) chloride. All the prepared compounds were characterized using different methods such as infrared spectrum, nuclear magnetic resonance, and CHN analysis. The analysis results concurred with the suggested chemical structures of the prepared compounds. Density functional theory has been applied with the basis set 3-21G to investigate the molecular structure of the prepared organotellurium compounds. Geometrical structure, HOMO surfaces, LUMO surfaces, and energy gap have been produced throughout the geometry optimization. The molecular geometry and contours for organotellurium compounds have been investigated throughout the geometrical optimization. Also, the donor and acceptor have been studied by comparing the HOMO energies of the prepared organotellurium compounds. Finally, the electronegativity, electrophilicity, ionization potential, electron affinity, and lower case of organotellurium compounds have been calculated and discussed.

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Analytical Insight into the Effect of Electric Field on Molecular Properties of Homonuclear Diatomic Molecules

Cited by 3 publications

References 0 publications

Manipulation of Diatomic Molecules with Oriented External Electric Fields: Linear Correlations in Atomic Properties Lead to Nonlinear Molecular Responses

Manipulation of Diatomic Molecules with Oriented External Electric Fields: Linear Correlations in Atomic Properties Lead to Nonlinear Molecular Responses

Synthesis, Characterization, and Theoretical Study of Novel Charge-Transfer Complexes Derived from 3,4-Selenadiazobenzophenone

Synthesis, Characterization and Theoretical Studies of New Organotellurium Compounds Based on (4-(((1S,E)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)amino)phenyl)mercury(II) Chloride

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