Conformational composition of meta- and ortho-fluoro(trifluoromethoxy)benzene as studied by vibrational spectroscopy

Khristenko, L. V.; Senyavin, V. M.; Lokshin, B. V.; Vilkova, Anna L.; Shishkov, Igor F.

doi:10.1007/s11224-013-0261-x

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Conformational Chameleons1

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Cited by 2 publications

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“…An example of the first source of chameleonic behavior of an OR group is provided by a change in the preferred conformation in trifluoromethoxybenzene 4 . Unlike anisole 3 , the conformation of 4 b , in which the O−CF 3 bond is perpendicular to the phenyl plane, is favored (Figure ) …”

Section: Conformational Chameleonsmentioning

confidence: 99%

Stereoelectronic Chameleons: The Donor–Acceptor Dichotomy of Functional Groups

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Loginova

Gomes

et al. 2016

Chemistry A European J

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Section: Conformational Chameleonsmentioning

confidence: 99%

Stereoelectronic Chameleons: The Donor–Acceptor Dichotomy of Functional Groups

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Loginova

Gomes

et al. 2016

Chemistry A European J

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“…Khristenko et al [38] analyzed the IR and Raman spectra of gas, liquid, and solid (glass and crystal) phases of o-and m-F-C 6 H 4 OCF 3 and compared them to the results obtained using calculations with B3LYP/cc-pVTZ harmonic quantum chemical force fields. The o-conformer exists as one orthogonal conformer in the crystal state and as a mixture of the orthogonal and two planar conformers in other states, whereas the m-conformer exists as one orthogonal conformer in all phases.…”

Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline

et al. 2014

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The contents of issues 3 and 4 for the calendar year 2013 are summarized in the current review of the journal Structural Chemistry. A brief thermochemical commentary is added to the summary of each paper. Abbreviations AIM Atoms in molecules BNNT Boron nitride nanotube CNC Carbon nanocone CSD Crystal structure determination DFT Density functional theory DNB 1,5-Dinitrobiuret EDA Energy decomposition analysis HF Hartree-Fock GED Gas electron diffraction GIAO Gauge-independent atomic orbital HOMA Harmonic oscillator measure of aromaticity MD Molecular dynamics MP Møller-Plesset perturbation MP2Second-order Møller-Plesset perturbation NRT Natural resonance theory ONIOM Our own N-layered integrated molecular orbital and molecular mechanics QTAIM Quantum theory of atoms-in-molecules NAO Natural atomic orbital NBO Natural bond orbital PES Potential energy surface

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Conformational composition of meta- and ortho-fluoro(trifluoromethoxy)benzene as studied by vibrational spectroscopy

Cited by 2 publications

References 12 publications

Stereoelectronic Chameleons: The Donor–Acceptor Dichotomy of Functional Groups

Stereoelectronic Chameleons: The Donor–Acceptor Dichotomy of Functional Groups

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline

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