Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.02.194 ◽

2014 ◽

Vol 128 ◽

pp. 638-646 ◽

Author(s):

Y. Sheena Mary ◽

K. Raju ◽

C. Yohannan Panicker ◽

Abdulaziz A. Al-Saadi ◽

Thies Thiemann ◽

...

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Functional Theory

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Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.111 ◽

2014 ◽

Vol 131 ◽

pp. 471-483 ◽

Author(s):

Y. Sheena Mary ◽

K. Raju ◽

C. Yohannan Panicker ◽

Abdulaziz A. Al-Saadi ◽

Thies Thiemann

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Functional Theory

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Vibrational spectra, NBO analysis, HOMO–LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.036 ◽

2014 ◽

Vol 133 ◽

pp. 449-456 ◽

Author(s):

Y. Shyma Mary ◽

Nasser R. El-Brollosy ◽

Ali A. El-Emam ◽

Omar A. Al-Deeb ◽

P.J. Jojo ◽

...

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Chemotherapeutic Agent ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Functional Theory ◽

Agent Based ◽

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Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.077 ◽

2014 ◽

Vol 122 ◽

pp. 375-386 ◽

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

Jayakumary Isac

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Functional Theory

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Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO–LUMO and molecular docking studies of ethyl 3-( E )-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.05.092 ◽

2015 ◽

Vol 150 ◽

pp. 533-542 ◽

Author(s):

Y. Sheena Mary ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

Abdulaziz A. Al-Saadi ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies ◽

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Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.06.075 ◽

2015 ◽

Vol 151 ◽

pp. 350-359 ◽

Author(s):

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

Mariam Al-Azani ◽

Abdulaziz A. Al-Saadi ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Docking Study ◽

Molecular Docking Study ◽

Functional Theory

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Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO–LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.011 ◽

2013 ◽

Vol 114 ◽

pp. 449-474 ◽

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conformational Stability ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

Functional Theory ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

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Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

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Vibrational spectra of alkylamino substituted phthalocyanine compounds: Density functional theory calculations

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424618500591 ◽

2018 ◽

Vol 22 (09n10) ◽

pp. 771-776 ◽

Author(s):

Xin Chen ◽

Chiming Wang ◽

Yuxiang Chen ◽

Dongdong Qi ◽

Jianzhuang Jiang

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Orbitals ◽

Functional Theory ◽

Localized Molecular Orbitals ◽

Theoretical Investigations

The infrared spectra of tetrakis(dibutylamino) phthalocyanine and octakis(dibutylamino) compounds were studied via theoretical investigations. The results reveal deep fusion of the peripheral alkylamino moieties with the phthalocyanine chromophore in the tetrakis(dibutylamino)- but not in the octakis(dibutylamino)-phthalocyanine compounds. The successive localized molecular orbitals (LMO) and bond order analyses give support for the infrared vibrational results.

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Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/04/398-408 ◽

2013 ◽

Vol 26 (4) ◽

pp. 398-408 ◽

Author(s):

Hui‐ling Gao ◽

Fang Chen ◽

Chun‐lei Wang ◽

Guo‐bing Wang ◽

Dong‐ming Chen

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2′-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.10.008 ◽

2007 ◽

Vol 67 (5) ◽

pp. 1201-1205 ◽

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

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