Solvent Effects on Molecular Structure, Vibrational Frequencies, and NLO Properties of N-(2,3-Dichlorophenyl)-2-Nitrobenzene–Sulfonamide: a Density Functional Theory Study

Nadia Benhalima; Nourdine Boukabcha; Ömer Tamer; Abdelkader Chouaih; Davut Avcı; Yusuf Atalay; Fodil Hamzaoui

doi:10.1007/s13538-016-0419-2

Solvent Effects on Molecular Structure, Vibrational Frequencies, and NLO Properties of N-(2,3-Dichlorophenyl)-2-Nitrobenzene–Sulfonamide: a Density Functional Theory Study

Brazilian Journal of Physics ◽

10.1007/s13538-016-0419-2 ◽

2016 ◽

Vol 46 (4) ◽

pp. 371-383 ◽

Cited By ~ 5

Author(s):

Nadia Benhalima ◽

Nourdine Boukabcha ◽

Ömer Tamer ◽

Abdelkader Chouaih ◽

Davut Avcı ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Vibrational Frequencies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nlo Properties

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Density Functional Theory Study of Solvent Effects on the Structure and Vibrational Frequencies of Tetranitrotetraazabicyclooctane “bicyclo-HMX”

Journal of the Chinese Chemical Society ◽

10.1002/jccs.200500061 ◽

2005 ◽

Vol 52 (3) ◽

pp. 405-413 ◽

Cited By ~ 11

Author(s):

Ling Qiu ◽

Xue-Hai Ju ◽

He-Ming Xiao

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Vibrational Frequencies ◽

Density Functional Theory Study ◽

Functional Theory

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Molecular structure-property engineering of low-band-gap copolymers, based on fluorene, for efficient bulk heterojunction solar cells: A density functional theory study

Polymer Engineering & Science ◽

10.1002/pen.23354 ◽

2012 ◽

Vol 53 (5) ◽

pp. 1040-1052 ◽

Cited By ~ 18

Author(s):

A. Mabrouk ◽

A. Azazi ◽

K. Alimi

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Solar Cells ◽

Band Gap ◽

Density Functional ◽

Bulk Heterojunction ◽

Density Functional Theory Study ◽

Structure Property ◽

Functional Theory ◽

Heterojunction Solar Cells

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Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Cited By ~ 19

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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Density functional theory study on the molecular structure and vibration spectra of fenbufen

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.09.034 ◽

2013 ◽

Vol 101 ◽

pp. 119-126 ◽

Cited By ~ 1

Author(s):

Yue Yang ◽

Hongwei Gao

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Vibration Spectra

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Structure and vibrational frequencies of 6-chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene: density functional theory study

Molecular Simulation ◽

10.1080/08927020701632862 ◽

2008 ◽

Vol 34 (5) ◽

pp. 567-574 ◽

Cited By ~ 2

Author(s):

H. Arslan ◽

A. Demircan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Frequencies ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study of the conformational properties of 1,2-ethanediamine: protonation and solvent effects

Theoretical Chemistry Accounts ◽

10.1007/s002140000177 ◽

2000 ◽

Vol 105 (1) ◽

pp. 39-45 ◽

Cited By ~ 6

Author(s):

David De Corte ◽

Carl-Wilhelm Schläpfer ◽

Claude Daul

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Conformational Properties

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ChemInform Abstract: Molecular Structure and Vibrational Spectra of 9-Fluorenone Density Functional Theory Study.

ChemInform ◽

10.1002/chin.199713014 ◽

2010 ◽

Vol 28 (13) ◽

pp. no-no

Author(s):

S. Y. LEE ◽

B. H. BOO

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Molecular Structure and Infrared Spectra of Adenine. Experimental Matrix Isolation and Density Functional Theory Study of Adenine15N Isotopomers

The Journal of Physical Chemistry ◽

10.1021/jp9530008 ◽

1996 ◽

Vol 100 (9) ◽

pp. 3527-3534 ◽

Cited By ~ 140

Author(s):

Maciej J. Nowak ◽

Leszek Lapinski ◽

Józef S. Kwiatkowski ◽

Jerzy Leszczyński

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Infrared Spectra ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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Ligand and Solvent Effects on the Structural and Optical Properties of Au13L8 3+ Clusters: a Density Functional Theory Study

Journal of the Brazilian Chemical Society ◽

10.21577/0103-5053.20190041 ◽

2019 ◽

Author(s):

Edna Machado ◽

Nailton Rodrigues ◽

Marcus Prado ◽

José Dutra ◽

Nivan da Costa ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Study ◽

Structural And Optical Properties ◽

Functional Theory

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Prediction of the Molecular Structure, Internal Rotational Barriers and Vibrational Frequencies of Formamide by Non-local Density Functional Theory

Journal of Chemical Research Synopses ◽

10.1039/a706017c ◽

1998 ◽

pp. 1-1 ◽

Cited By ~ 1

Author(s):

Frank U. Axe ◽

Venkatesan Renugopalakrishnan ◽

Arnold T. Hagler

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Vibrational Frequencies ◽

Functional Theory ◽

Local Density Functional Theory ◽

Non Local ◽

Local Density Functional ◽

Internal Rotational Barriers

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