Structure and vibrational assignment of gouche-1,3-butadiene

Bock, Charles W.; Panchenko, Yu. N.; Krasnoshchiokov, S.V.; Пупышев, В.И.

doi:10.1016/0022-2860(85)80192-7

Cited by 61 publications

(14 citation statements)

References 24 publications

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“…Similar findings have also been carefully documented by us for buta-1,3-diene [32], hexa-1,3,5-triene [35], octa-1,3,5,7-tetraene [36], and deca-1,3,5,7,9-pentaene [37].…”

Section: Resultssupporting

confidence: 78%

“…The difference in positions of the experimental bands of the synphase and antiphase stretching vibrations of the formal double bonds of I are also characteristic of the skeletal structures of the s-trans-I and s-gauche-I conformers by analogy with buta-1,3-diene [32][33][34]. Indeed, the difference between the wavenumbers of the C=C stretching bands of strans-I (m 5 and m 34 , Table 2) are approximately 30 cm -1 , whereas in the case s-gauche-I the difference between the analogous wavenumbers is only *15 cm -1 , see Table 2.…”

Section: Resultsmentioning

confidence: 94%

“…Indeed, the difference between the wavenumbers of the C=C stretching bands of strans-I (m 5 and m 34 , Table 2) are approximately 30 cm -1 , whereas in the case s-gauche-I the difference between the analogous wavenumbers is only *15 cm -1 , see Table 2. This feature of the vibrational spectrum of conjugated p-compounds is typical in going from a planar conjugated structure involving a =C-C= moiety to the corresponding non-planar s-gauche structure [32][33][34].…”

Section: Resultsmentioning

confidence: 97%

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Predictive abilities of scaled quantum mechanical molecular force fields: application to 2,3-dimethylbuta-1,3-diene

Panchenko

Bock²,

Larkin

et al. 2008

Struct Chem

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In connection with the appearance of new experimental vibrational data on the high-energy rotational isomer of 2,3-dimethylbuta-1,3-diene (I) in a low-temperature matrix and in neat crystals, the ab initio-based vibrational analysis of this molecule has been re-evaluated. Calculated wavenumbers derived from a scaled quantummechanical force field analysis at the MP2(FC)/aug-ccpVDZ//MP2(FC)/aug-cc-pVDZ computational level are compared with experimental data. Several reassignments of the fundamental wavenumbers for I have been suggested in the course of the current analysis, and the existence of a high-energy non-planar s-gauche conformer of 2,3-dimethylbuta-1,3-diene has been confirmed.

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“…Similar findings have also been carefully documented by us for buta-1,3-diene [32], hexa-1,3,5-triene [35], octa-1,3,5,7-tetraene [36], and deca-1,3,5,7,9-pentaene [37].…”

Section: Resultssupporting

confidence: 78%

Section: Resultsmentioning

confidence: 94%

Section: Resultsmentioning

confidence: 97%

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Predictive abilities of scaled quantum mechanical molecular force fields: application to 2,3-dimethylbuta-1,3-diene

Panchenko

Bock²,

Larkin

et al. 2008

Struct Chem

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“…vibrations in going from s-trans-or s-gauche-buta-1,3-diene to their deuteroderivatives, viz. CD 2 (CH) 2 CD 2 and C 4 D 6 [25,27]. The assignments of the pair of wavenumbers, 412 cm -1 and 401 cm -1 , of s-trans-I requires some discussion.…”

Section: Resultsmentioning

confidence: 99%

Predictive abilities of scaled quantum-mechanical molecular force fields: application to 2-methylbuta-1,3-diene (isoprene)

et al. 2008

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The ab initio-based, scaled quantum-mechanical molecular force field (SQM-FF) analysis of the vibrational spectra of the s-trans and s-gauche conformers of 2-methylbuta-1,3-diene (isoprene), reported previously at the HF/6-31G//HF/6-31G computational level [Bock, et al. J Mol Struct 160: 337, 1987], has been updated in this article using a more complete set of experimental data on the s-gauche conformer along with revised results for the s-trans conformer obtained in the gas phase, in a lowtemperature matrix, and in neat crystals. Geometrical parameters and the calculated wavenumbers derived from the SQM-FF at the MP2(FC)/aug-cc-pVDZ//MP2(FC)/augcc-pVDZ level are compared to experiment. The analyses performed are consistent with the presence of a twisted high-energy s-gauche conformer of isoprene.

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“…Furthermore, the calculated changes in the geometrical parameters between the two conformers correspond well with the experimentally measured changes. The trans to the cis conformer in acryloyl fluoride, contrary to the behavior of this angle in many diene structures (see, for example, ref 10). It is important to point out that this decrease is found both experimentally and computationally.…”

Section: Discussionmentioning

confidence: 85%

An MP2/6-31G//MP2/6-31G vibrational analysis of s-trans- and s-cis-acryloyl fluoride, CH2=CH-CF=O

Maré¹,

Panchenko²,

Bock³

1994

J. Phys. Chem.

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The MP2/6-3 lG*//MP2/6-3 l G * harmonic force fields are calculated for s-trans-and s-cis-acryloyl fluoride. The scale factors for the quantum mechanical force field of s-trans-acryloyl fluoride are optimized using the experimental vibrational frequencies. The set of scale factors obtained is then transferred to the computed MP2/6-31G*//MP2/6-3 l G * force field of thes-cis rotational isomer. Thevibrationalfrequencies arecomputed using the corresponding scaled quantum mechanical force fields and compared with experiment. In general, recent reassignments of the vibrational spectra of the acryloyl fluoride rotamers, based on the RHF/6-3 1G/ /RHF/6-31G level calculations, are confirmed (the exceptions being v7 for the s-trans and u7 and vg for the s-cis conformers).

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Structure and vibrational assignment of gouche-1,3-butadiene

Cited by 61 publications

References 24 publications

Predictive abilities of scaled quantum mechanical molecular force fields: application to 2,3-dimethylbuta-1,3-diene

Predictive abilities of scaled quantum mechanical molecular force fields: application to 2,3-dimethylbuta-1,3-diene

Predictive abilities of scaled quantum-mechanical molecular force fields: application to 2-methylbuta-1,3-diene (isoprene)

An MP2/6-31G//MP2/6-31G vibrational analysis of s-trans- and s-cis-acryloyl fluoride, CH2=CH-CF=O

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Structure and vibrational assignment of gouche-1,3-butadiene

Cited by 61 publications

References 24 publications

Predictive abilities of scaled quantum mechanical molecular force fields: application to 2,3-dimethylbuta-1,3-diene

Predictive abilities of scaled quantum mechanical molecular force fields: application to 2,3-dimethylbuta-1,3-diene

Predictive abilities of scaled quantum-mechanical molecular force fields: application to 2-methylbuta-1,3-diene (isoprene)

An MP2/6-31G*//MP2/6-31G* vibrational analysis of s-trans- and s-cis-acryloyl fluoride, CH2=CH-CF=O

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An MP2/6-31G//MP2/6-31G vibrational analysis of s-trans- and s-cis-acryloyl fluoride, CH2=CH-CF=O