Density functional theory study of the rotational barriers, conformational preference, and vibrational spectra of 2-formylfuran and 3-formylfuran

Journal of Structural Chemistry ◽

10.1134/s0022476615070112 ◽

2015 ◽

Vol 56 (7) ◽

pp. 1305-1312 ◽

Author(s):

Y. Umar ◽

J. Tijani

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Conformational Preference ◽

Functional Theory ◽

Rotational Barriers

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DENSITY FUNCTIONAL THEORY STUDY OF THE ROTATIONAL BARRIERS, CONFORMATIONAL PREFERENCE, AND VIBRATIONAL SPECTRA OF 2-FORMYLFURAN AND 3-FORMYLFURAN

Журнал структурной химии ◽

10.15372/jsc20150711 ◽

2015 ◽

Vol 56 (7) ◽

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Conformational Preference ◽

Functional Theory ◽

Rotational Barriers

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Conformational stabilities, rotational barriers, and vibrational spectra of 2-pyrrolecarboxaldehyde and 3-pyrrolecarboxaldehyde calculated using density functional theory

Журнал структурной химии ◽

10.26902/jsc_id39178 ◽

2019 ◽

Vol 60 (2) ◽

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Rotational Barriers

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ATR–FTIR and Density Functional Theory Study of the Structures, Energetics, and Vibrational Spectra of Phosphate Adsorbed onto Goethite

Langmuir ◽

10.1021/la303111a ◽

2012 ◽

Vol 28 (41) ◽

pp. 14573-14587 ◽

Author(s):

James D. Kubicki ◽

Kristian W. Paul ◽

Lara Kabalan ◽

Qing Zhu ◽

Michael K. Mrozik ◽

...

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of succinimide and N-bromosuccinimide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.02.052 ◽

2005 ◽

Vol 62 (4-5) ◽

pp. 931-939 ◽

Author(s):

V. Krishnakumar ◽

R. John Xavier ◽

T. Chithambarathanu

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Vibrational Modes ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of 1-bromo 4-fluoronaphthalene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.063 ◽

2008 ◽

Vol 70 (5) ◽

pp. 991-996 ◽

Author(s):

V. Krishnakumar ◽

N. Prabavathi ◽

S. Muthunatesan

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Vibrational Modes ◽

Density Functional Theory Study ◽

Functional Theory

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

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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A density functional theory study of the vibrational spectra of aluminate sodalite, |M8X2|[Al12O24]-SOD (M=Ca, Cd, Sr; X=CrO4, MoO4, S, SO4, Se, SeO3, Te, TeO3)

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2020.110466 ◽

2020 ◽

Vol 309 ◽

pp. 110466

Author(s):

Amir Mehdi Mofrad ◽

Karl D. Hammond

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of the substituent effect on the structure, conformation and vibrational spectra in halosubstituted anilines

RSC Advances ◽

10.1039/c6ra11908e ◽

2016 ◽

Vol 6 (72) ◽

pp. 67794-67804 ◽

Author(s):

Kabiru Haruna ◽

Asem A. Alenaizan ◽

Abdulaziz A. Al-Saadi

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Substituent Effect ◽

Density Functional ◽

Spectroscopic Properties ◽

Dft Study ◽

Density Functional Theory Study ◽

Functional Theory ◽

A comparative density functional theory (DFT) study exploring the structural and spectroscopic properties of the complete set of halosubstituted anilines with the halogens being F, Cl and Br was carried out.

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Structures and Vibrational Spectra of SOnp– Sulfur Oxides, MSOn– Anions, and MSOn, M2SOn Salts in the Gas phase (n = 1–3; p = 0–2; M = Li, Na, K). A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp307322j ◽

2012 ◽

Vol 116 (41) ◽

pp. 10229-10248 ◽

Author(s):

Pablo J. Bruna ◽

Friedrich Grein

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Vibrational Spectra ◽

Density Functional ◽

Sulfur Oxides ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of Molecular Structures and Vibrational Spectra of 3,4- and 2,3-Pyridyne

The Journal of Physical Chemistry ◽

10.1021/jp9515693 ◽

1996 ◽

Vol 100 (9) ◽

pp. 3430-3434 ◽

Author(s):

Ruifeng Liu ◽

Dennis R. Tate ◽

Jeffrey A. Clark ◽

Paula R. Moody ◽

Alex S. Van Buren ◽

...

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory

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