Molecular structure, NBO analysis, ﬁrst hyper polarizability, and homo-lumo studies of π-extended tetrathiafulvalene  (EXTTF) derivatives connected to π-nitro phenyl  by density functional method

In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of ﬁrst hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules.

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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman),UV-Vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 2,6-dichloropyrazine by ab inito HF and density functional method

The Journal of Atomic and Molecular Sciences ◽

10.4208/jams.012712.031412a ◽

2013 ◽

Vol 4 (1) ◽

pp. 1-17 ◽

Cited By ~ 1

Author(s):

K. Chaitanya

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

Ft Raman

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Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2017.07.029 ◽

2018 ◽

Vol 188 ◽

pp. 382-393 ◽

Cited By ~ 27

Author(s):

Tintu K. Kuruvilla ◽

Johanan Christian Prasana ◽

S. Muthu ◽

Jacob George ◽

Sheril Ann Mathew

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Docking Study ◽

Nbo Analysis ◽

Functional Method ◽

Molecular Docking Study ◽

Raman Study ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV–vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.09.069 ◽

2012 ◽

Vol 86 ◽

pp. 159-173 ◽

Cited By ~ 53

Author(s):

K. Chaitanya

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

Ft Raman

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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 3,5-dimethylbenzophenone by ab inito HF and density functional method

The Journal of Atomic and Molecular Sciences ◽

10.4208/jams.042611.051411a ◽

2011 ◽

Vol 3 (1) ◽

pp. 1-22 ◽

Cited By ~ 5

Author(s):

K. Chaitanya ◽

C. Santhamma ◽

K. V. Prasad ◽

V. Veeraiah

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

Ft Raman

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The spectroscopic (FT-IR, FT-Raman), MESP, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,5-dimethyl napthalene by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.019 ◽

2014 ◽

Vol 131 ◽

pp. 636-646 ◽

Cited By ~ 4

Author(s):

M. Arivazhagan ◽

V.P. Subhasini ◽

R. Kavitha ◽

R. Senthilkumar

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ft Raman

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The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of l-cysteine by ab inito HF and density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.01.043 ◽

2011 ◽

Vol 78 (5) ◽

pp. 1515-1524 ◽

Cited By ~ 18

Author(s):

S. Chandra ◽

H. Saleem ◽

S. Sebastian ◽

N. Sundaraganesan

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

Ft Raman

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Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO–LUMO studies of 2-amino-4-hydroxypyrimidine by density functional method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2014.12.047 ◽

2015 ◽

Vol 1085 ◽

pp. 137-146 ◽

Cited By ~ 4

Author(s):

S. Jeyavijayan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Hyperpolarizability ◽

Homo Lumo

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Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.02.056 ◽

2012 ◽

Vol 92 ◽

pp. 154-163 ◽

Cited By ~ 70

Author(s):

S. Muthu ◽

J. Uma Maheswari

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

Ft Raman

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Molecular Investigations of the Newly Synthesized Azomethines as Antioxidants: Theoretical and Experimental Studies

Current Molecular Medicine ◽

10.2174/1566524019666190509102620 ◽

2019 ◽

Vol 19 (6) ◽

pp. 419-433 ◽

Cited By ~ 1

Author(s):

Siyamak Shahab ◽

Masoome Sheikhi ◽

Liudmila Filippovich ◽

Evgenij Dikusar ◽

Anhelina Pazniak ◽

...

Keyword(s):

Density Functional ◽

Energy Gap ◽

Experimental Studies ◽

Antioxidant Property ◽

Nbo Analysis ◽

Antioxidant Potential ◽

Functional Theory ◽

Homo And Lumo ◽

Intramolecular Hydrogen ◽

Activity Mechanism

: In this study, the antioxidant property of new synthesized azomethins has been investigated as theoretical and experimental. Methods and Results: Density functional theory (DFT) was employed to investigate the Bond Dissociation Enthalpy (BDE), Mulliken Charges, NBO analysis, Ionization Potential (IP), Electron Affinities (EA), HOMO and LUMO energies, Hardness (η), Softness (S), Electronegativity (µ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron Accepting Power (ω+) and Energy Gap (Eg) in order to deduce scavenging action of the two new synthesized azomethines (FD-1 and FD-2). Spin density calculations and NBO analysis were also carried out to understand the antioxidant activity mechanism. Comparison of BDE of FD-1 and FD-2 indicate the weal antioxidant potential of these structures. Conclusion: FD-1 and FD-2 have very high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.

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A New Approach for Calculating the Band Gap of Semiconductors within the Density Functional Method

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.242.434 ◽

2015 ◽

Vol 242 ◽

pp. 434-439 ◽

Cited By ~ 2

Author(s):

Vasilii E. Gusakov

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Localized States ◽

Experimental Accuracy ◽

Functional Theory ◽

New Approach ◽

The Density Functional Theory

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.

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