Ab initio structures and vibrational analysis of the isoprene conformers
1
Publication type: Journal Article
Publication date: 1987-09-01
scimago Q2
wos Q2
SJR: 0.628
CiteScore: 8.0
Impact factor: 4.7
ISSN: 00222860, 18728014
Organic Chemistry
Inorganic Chemistry
Spectroscopy
Analytical Chemistry
Abstract
Abstract Complete gradient optimizations of the structures and the calculation of the harmonic force fields of the s- trans ( anti ) and gauche conformers of isoprene (2-methylbuta-1,3-diene) are reported at the RHF/6-31G level. The dihedral angle of the gauche conformer is found to be 41.0° from the planar s- cis ( syn ) form. The force fields obtained are refined using scale factors transferred from analogous calculations for trans -butadiene-1,3 and ethane. The direct vibrational problems are solved for both conformers of isoprene. A complete assignment of the experimental vibrational frequencies is given.
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27
Total citations:
27
Citations from 2024:
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GOST
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Bock C. et al. Ab initio structures and vibrational analysis of the isoprene conformers // Journal of Molecular Structure. 1987. Vol. 160. No. 3-4. pp. 337-346.
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Bock C., Panchenko Y., Krasnoshchiokov S. V., Aroca R. Ab initio structures and vibrational analysis of the isoprene conformers // Journal of Molecular Structure. 1987. Vol. 160. No. 3-4. pp. 337-346.
Cite this
RIS
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TY - JOUR
DO - 10.1016/0022-2860(87)80074-1
UR - https://linkinghub.elsevier.com/retrieve/pii/0022286087800741
TI - Ab initio structures and vibrational analysis of the isoprene conformers
T2 - Journal of Molecular Structure
AU - Bock, Ch.W
AU - Panchenko, Yu.N.
AU - Krasnoshchiokov, S V
AU - Aroca, R.
PY - 1987
DA - 1987/09/01
PB - Elsevier
SP - 337-346
IS - 3-4
VL - 160
SN - 0022-2860
SN - 1872-8014
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{1987_Bock,
author = {Ch.W Bock and Yu.N. Panchenko and S V Krasnoshchiokov and R. Aroca},
title = {Ab initio structures and vibrational analysis of the isoprene conformers},
journal = {Journal of Molecular Structure},
year = {1987},
volume = {160},
publisher = {Elsevier},
month = {sep},
url = {https://linkinghub.elsevier.com/retrieve/pii/0022286087800741},
number = {3-4},
pages = {337--346},
doi = {10.1016/0022-2860(87)80074-1}
}
Cite this
MLA
Copy
Bock, Ch.W, et al. “Ab initio structures and vibrational analysis of the isoprene conformers.” Journal of Molecular Structure, vol. 160, no. 3-4, Sep. 1987, pp. 337-346. https://linkinghub.elsevier.com/retrieve/pii/0022286087800741.
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