Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study
Emmanuel A. Bisong,Hitler Louis,Tomsmith O. Unimuke,Joseph O. Odey,Emmanuel I. Ubana,Moses M. Edim,Fidelis Timothy Tizhe,John A. Agwupuye,Patrick M. Utsu +8 more
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In this article, the vibration and interaction of p-xylene and effect of three elements (fluorine, chlorine and bromine) of the halogen family substitution on it has been explained extensively using theoretical approach.About:
This article is published in Heliyon.The article was published on 2020-12-01 and is currently open access. It has received 35 citations till now. The article focuses on the topics: Natural bond orbital & Molecular geometry.read more
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Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory
TL;DR: In this article , a systematic study on the lithiation mechanism of carbonyl-based structure for designing cathode electrode material with well-defined step-by-step lithiation process aiming at optimum electrochemical performances is still a challenge.
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Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM
Ededet A. Eno,Hitler Louis,Tomsmith O. Unimuke,T. Gber,Idongesit Justina Mbonu,Chinwendu J. Ndubisi,Stephen Adie Adalikwu +6 more
TL;DR: In this paper , the authors investigated the structural stability, reactivity, topological analysis, and thermodynamics of 4-methylpridine (4-picoline) based ILs using an advanced computational electronic structure theory technique based on first principle density functional theory.
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Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental, DFT studies, and molecular docking investigation
Ededet A. Eno,Justina I. Mbonu,Hitler Louis,Faith S. Patrick-Inezi,T. Gber,Tomsmith O. Unimke,Emmanuel E. D. Okon,I Benjamin,Offiong E. Offiong +8 more
TL;DR: In this article , first principle density functional theory (DFT) along with molecular docking approach were utilized for the investigation of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone-5 (HTcP) to address some factors that are linked to this phenomenon.
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Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril
Uzitem J. Undiandeye,Hitler Louis,T. Gber,ThankGod C. Egemonye,Ernest C. Agwamba,I A Undiandeye,Adedapo S. Adeyinka,Benedict I. Ita +7 more
TL;DR: In this article , a detailed density functional theory and time-dependent DFT investigation of the excited state characteristics and the influence of various solvents: water, acetone, ethanol and chloroform on the photophysical properties of enalapril and lisinopril were investigated along with the experimental spectral (UV-vis and FT-IR) analysis.
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Synthesis, spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent
Queen S. Obu,Hitler Louis,Joseph O. Odey,Ishegbe Joyce Eko,Shuaibu Ahijo Abdullahi,Tabe N. Ntui,Ofiong E. Offiong +6 more
TL;DR: The 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile (AI3) was synthesized and characterized experimentally by FT-IR, NMR and theoretically by quantum chemical calculations.
References
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Hard and soft acids and bases
TL;DR: In this paper, the rate data for the generalized nucleophilic displacement reaction were reviewed, and the authors presented a method to estimate the rate of the generalized displacement reaction in terms of the number of nucleophiles.
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Infrared and Raman Characteristic Group Frequencies: Tables and Charts
TL;DR: This new edition of this highly successful manual is not only a revised text but has been extended to meet the interpretive needs of Raman users as well as those working in the IR region, creating a uniquely practical, comprehensive and detailed source for spectral interpretation.
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Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
TL;DR: The Hohenberg-Kohn theorem was extended to fractional electron number for an isolated open system described by a statistical mixture in this article, and the curve of lowest average energy was found to be a series of straight line segments with slope discontinuities at integral $N.
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Proof that ∂ E ∂ n i = ε in density-functional theory
TL;DR: In this article, it was shown that the variation of the total energy, as constructed in density-functional theory, with respect to an orbital occupation is equal to the eigenvalue of that orbital, independent of the detailed form of the exchange correlation functional.
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Vibrational spectra of benzene derivatives
György Varsányi,S. Szöke +1 more
TL;DR: Inelastic neutron scattering (INS) is a spectroscopic technique in which neutrons are used to probe the dynamics of atoms and molecules in solids and liquids as mentioned in this paper.
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