Nonlinear optical investigation of (E)-1-(4-flourobenzylidene)urea using theoretical calculations

International Journal of Advanced Chemistry ◽

10.14419/ijac.v6i1.8719 ◽

2017 ◽

Vol 6 (1) ◽

pp. 26

Author(s):

Tracy J ◽

Dhandapani A ◽

Bharanidharan Bharani

Keyword(s):

Theoretical Calculations ◽

Nbo Analysis ◽

Geometrical Parameters ◽

Optical Investigation ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Homo And Lumo Energy ◽

The FT-IR and FT-Raman spectra of (E)-1-(4-flourobenzylidene)urea (4FBU) was recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrationally assignments were performed based on PED analysis with the help of SQM method. NBO analysis was carried out to explore the various conjucative/hyperconjucative interactions within the molecule and their second-order stabilization energy. The HOMO and LUMO energy gap was studied. All theoretical calculations were performed based on B3LYP/6-31G (d,p) level of theory. The first order hyperpolarizability (β0) and related properties (β, α0, Δα) of 4FBU were calculated. Besides, FMOs, MEP, Mulliken atomic charges and various thermodynamic parameters such as entropy, heat capacity and enthalpy were also calculated.

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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 ◽

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 ◽

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Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione by density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.01.045 ◽

2014 ◽

Vol 124 ◽

pp. 500-513 ◽

Author(s):

R. Renjith ◽

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

Hema Tresa Varghese ◽

Magdalena Pakosińska-Parys ◽

...

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

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Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.012 ◽

2015 ◽

Vol 136 ◽

pp. 1260-1268 ◽

Author(s):

K. Bhavani ◽

S. Renuga ◽

S. Muthu ◽

K. Sankara narayanan

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Homo And Lumo ◽

Ft Ir ◽

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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 ◽

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 ◽

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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 ◽

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 ◽

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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 ◽

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 ◽

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FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione, a potential bioactive agent

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.177 ◽

2014 ◽

Vol 132 ◽

pp. 295-304 ◽

Author(s):

S.H. Rosline Sebastian ◽

Mohamed I. Attia ◽

Maha S. Almutairi ◽

Ali A. El-Emam ◽

C. Yohannan Panicker ◽

...

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ft Raman ◽

Bioactive Agent

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Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.016 ◽

2014 ◽

Vol 117 ◽

pp. 413-421 ◽

Author(s):

Tomy Joseph ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

K. Viswanathan ◽

...

Keyword(s):

Ab Initio ◽

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

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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 ◽

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 ◽

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Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide by density functional methods

Arabian Journal of Chemistry ◽

10.1016/j.arabjc.2013.08.004 ◽

2017 ◽

Vol 10 ◽

pp. S2281-S2294 ◽

Author(s):

Tomy Joseph ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

K. Viswanathan ◽

Martin Dolezal ◽

...

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

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