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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Conformational analysis, structure, and normal coordinate analysis of vibrational spectra of hexafluoroacetone. A density functional theory study

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2016.02.013 ◽

2016 ◽

Vol 184 ◽

pp. 65-71 ◽

Author(s):

Sayyed Faramarz Tayyari ◽

Mahboobeh Gholamhoseinpour ◽

Saeedreza Emamian ◽

Robert Erik Sammelson

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Normal Coordinate Analysis ◽

Density Functional Theory Study ◽

Normal Coordinate ◽

Functional Theory

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Study of vibrational spectra, normal coordinate analysis and molecular structure of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.10.120 ◽

2014 ◽

Vol 121 ◽

pp. 420-429 ◽

Author(s):

S. Muthu ◽

A. Prabakaran

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

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 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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Conformational Structure of Gaseous 3-Chloropropanoyl Chloride by Electron Diffraction, Normal Coordinate Analysis, and ab Initio Molecular Orbital, and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp064187d ◽

2006 ◽

Vol 110 (38) ◽

pp. 11136-11144 ◽

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen

Keyword(s):

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Molecular Orbital ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Normal Coordinate Analysis ◽

Conformational Structure ◽

Normal Coordinate ◽

Functional Theory

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Density functional theory study of vibrational spectra. 4. Comparison of experimental and calculated frequencies of all-trans-1,3,5,7-octatetraene — The end of normal coordinate analysis?

Vibrational Spectroscopy ◽

10.1016/0924-2031(96)00007-0 ◽

1996 ◽

Vol 12 (1) ◽

pp. 73-79 ◽

Author(s):

Xuefeng Zhou ◽

Susan J. Mole ◽

Ruifeng Liu

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Normal Coordinate Analysis ◽

Density Functional Theory Study ◽

Normal Coordinate ◽

Functional Theory

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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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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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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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