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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 106, 2008 - Issue 1
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Research Article

Rotational barrier and thermodynamical parameters of furfural, thiofurfural, and selenofurfural in the gas and solution phases: theoretical study based on density functional theory method

Hatchootah Ashish Department of Chemistry, University of Mauritius, Réduit, Republic of Mauritius
&
Ponnadurai Ramasami Department of Chemistry, University of Mauritius, Réduit, Republic of MauritiusCorrespondence[email protected]
Pages 175-185 | Received 04 Jun 2007, Accepted 19 Dec 2007, Published online: 13 Aug 2008

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Rihab Hakiri, Najoua Derbel, William C. Bailey, Ha Vinh Lam Nguyen & Halima Mouhib. (2020) The heavy atom structures and 33S quadrupole coupling constants of 2-thiophenecarboxaldehyde: insights from microwave spectroscopy. Molecular Physics 118:11.
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Tunga Salthammer, Uwe Hohm, Marcel Stahn & Stefan Grimme. (2023) Proton-transfer rate constants for the determination of organic indoor air pollutants by online mass spectrometry. RSC Advances 13:26, pages 17856-17868.
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S. Ahmed, S. Abdalla, A. Ishaq & Y. Umar. (2021) DFT STUDY OF THE STRUCTURE, CONFORMATIONAL PROFILE AND THE VIBRATIONAL ANALYSIS OF 2-FURANCARBOTHIALDEHYDE AND 3-FURANCARBOTHIALDEHYDE. Journal of Structural Chemistry 62:10, pages 1485-1497.
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V.A. Bataev, A.V. Abramenkov & I.A. Godunov. (2020) Complex character of internal rotation of furfural in the ground S0 and excited S1 electronic states. Journal of Quantitative Spectroscopy and Radiative Transfer 255, pages 107205.
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Wenqin Li, Meng Li, Yan Jin, Qian Gou, Jens-Uwe Grabow & Gang Feng. (2019) Molecular structure and non-covalent interaction of 2-thiophenecarboxaldehyde and its monohydrated complex. The Journal of Chemical Physics 151:16.
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Y. Umar, J. Tijani & S. Abdalla. (2017) Density functional theory studies of conformational stabilities and rotational barriers of 2- and 3-thiophenecarboxaldehydes. Journal of Structural Chemistry 57:8, pages 1545-1553.
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Piotr Matczak, Małgorzata Domagała & Sławomir Domagała. (2015) Conformers of diheteroaryl ketones and thioketones: a quantum chemical study of their properties and fundamental intramolecular energetic effects. Structural Chemistry 27:3, pages 855-869.
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Vadim A. Bataev, Vladimir I. Pupyshev & Igor A. Godunov. (2016) Two-dimensional character of internal rotation of furfural and other five-member heterocyclic aromatic aldehydes. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 161, pages 155-161.
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Yunusa Umar & Jimoh Tijani. 2016. Crystallizing Ideas – The Role of Chemistry. Crystallizing Ideas – The Role of Chemistry 139 154 .
Y. Umar & J. Tijani. (2016) Density functional theory study of the rotational barriers, conformational preference, and vibrational spectra of 2-formylfuran and 3-formylfuran. Journal of Structural Chemistry 56:7, pages 1305-1312.
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Anand Bharti & Tamal Banerjee. (2015) Solubility prediction of bio-oil derived chemicals in aqueous media by Localized Molecular Orbital-Energy Decomposition Analysis (LMO-EDA) and COSMO-RS predictions. Computational and Theoretical Chemistry 1067, pages 48-59.
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Taejin Kim, Rajeev S. Assary, Christopher L. Marshall, David J. Gosztola, Larry A. Curtiss & Peter C. Stair. (2012) Studies of the Raman spectra of cyclic and acyclic molecules: Combination and prediction spectrum methods. Chemical Physics Letters 531, pages 210-215.
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Roberto Rivelino. (2011) Theoretical studies on hydrogen bonding interactions: From small clusters to the liquid phase. International Journal of Quantum Chemistry 111:7-8, pages 1256-1269.
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L. Rhyman, Hassan H. Abdallah & P. Ramasami. (2011) Quantum mechanical study of the syn-anti isomerisation of 2-tellurophenecarboaldehyde: Vive la différence. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 78:1, pages 258-263.
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Nihal Kuş, Igor Reva & Rui Fausto. (2010) Photoisomerization and Photochemistry of Matrix-Isolated 3-Furaldehyde. The Journal of Physical Chemistry A 114:47, pages 12427-12436.
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Hassan H. Abdallah & Ponnadurai Ramasami. (2009) Rotational barrier, energy difference and thermodynamic parameters of 2-furoylfluoride, its sulfur and selenium analogues in the gas and solution phases: A theoretical study. Journal of Molecular Structure: THEOCHEM 913:1-3, pages 157-161.
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Ponnadurai Ramasami. (2009) Theoretical study of 2-selenophenecarboaldehyde in the gas and solution phases: Rotational barrier, energy difference and thermodynamic parameters. Journal of Molecular Structure: THEOCHEM 907:1-3, pages 57-61.
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Hassan H. Abdallah & Ponnadurai Ramasami. 2009. Computational Science – ICCS 2009. Computational Science – ICCS 2009 114 121 .

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