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Quantum Chemical and Corrosion Inhibition Studies of (4-Chlorophenyl)-N-(4-Methylphenyl) Nitrone

光谱学与光谱分析 2019年第12期39卷 3940-3945页

作者： rubarani.p.gangadharan S.Sampath Krishnan M.Thirumalaikumar Department of physics Rajalakshmi Engineering Co llegeThandalamChennai602105Tamil NaduIndia Department of Applied physics Sri Venkateswara College of EngineeringChennai602117Tamil NaduIndia Department of Applied Chemistry Sri Venkateswara College of EngineeringChennai602117Tamil NaduIndia

The compound(4-chlorophenyl)-N-(4-methylphenyl)nitrone(4CpNMpN)has been selected as one of the new nitrone derivative for our *** molecular structure of the compound was investigated based on frontier orbital analysis and natural bond orbital(NBO)*** present work also focuses on the inhibition efficiency of the *** is an attempt to find the correlation between the molecular structure of the compound and possible behaviour like corrosion *** NBO analysis and the values of electric dipole moment(μ)of the investigated molecule were computed using DFT *** molecule orbital contributions were studied by using the total(TDOS)density of *** strong evidences that the compound can be used as an efficient nonlinear optical(NLO)of 4CpNMpN were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.

关键词： Molecular orbital analysis Corrosion inhibition NBO analysis

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Quantum Chemical Calculations on 4-[2-(Tert-Butylamino)-1-Hydroxyethyl]-2-(Hydroxymethyl)phenol by Density Functional Theory

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光谱学与光谱分析 2018年第11期38卷 3631-3637页

作者： rubarani.p.gangadharan S Sampath Krishnan Department of physics Rajalakshmi Engineering CollegeThandalamChennai 602105India Department of Applied physics Sri Venkateswara College of EngineeringChennai 602117India

Density functional theory(DFT)calculations have been carried out for the compound 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxymethyl)phenol(4 BAHEHMp)by using the B3 LYp method at the 6-311++G(d,p)basis set *** electric dipole moment(μ)and the first hyperpolarizability(α)values of the investigated molecule were *** and partial density of state(TDOS and pDOS)and also overlap population density of state(COOp or OpDOS)diagrams analysis were *** and LUMO energies confirm that charge transfer occurs within the *** addition Molecular Electrostatic potential(MEp),Natural Bond Orbital analysis(NBO)and Non-Linear Optical(NLO)properties are studied.

关键词： DFT NBO Density of states

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Natural Bond Orbital(NBO)population Analysis,First Order Hyperpolarizabilities and Thermodynamic properties of Cyclohexanone

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光谱学与光谱分析 2015年第6期35卷 1506-1511页

作者： rubarani.p.gangadharan S.Sampath Krishnan Department of physics Rajalakshmi Engineering College Department of Applied physics Sri Venkateswara College of Engineering

The molecular structure of cyclohexanone was calculated by the B3LYp density functional model with 6-31G(d,p)and 6-311++G(d,p)basis set by Gaussian *** results from natural bond orbital(NBO)analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title *** electron density based local reactivity descriptors such as Fukui functions were *** dipole moment(μ)and polarizability(α),anisotropy polarizability(Δα)and first order hyperpolarizability(βtot)of the molecule have been *** properties of the title compound were calculated at different temperatures.

关键词： Density functional theory(DFT) Natural Bond Orbital(NBO)Analysis Hyperpolarizability

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