Microwave spectrum, rotational parameters, and DFT geometry calculations for trans- and cis-isomers of 2,5-dimethyl-1,3-dioxane
Publication type: Journal Article
Publication date: 2012-11-01
scimago Q4
wos Q4
SJR: 0.211
CiteScore: 1.9
Impact factor: 1.4
ISSN: 00224766, 15738779
Materials Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
The microwave spectrum of 2,5-dimethyl-1,3-dioxane is studied. The spectrum is identified to have the a and c type rotational transitions of the trans- and cis-isomers of the molecule. The experimental frequencies of the transitions are used to calculate the rotational constants and the quartic centrifugal distortion constants of the isomers. The dipole moments are determined. Quantum chemical calculations are performed by the B3PW91/aug-cc-pVDZ density functional method. The calculated results are compared with the experimental data. The equilibrium geometries of 1,3-dioxane and 2-methyl-, 5-methyl-, and 2,5-dimethyl-1,3-dioxanes are compared. It is found that the alkyl substitution leads to a change in the ring geometry
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Mamleev A. Kh., Galeev R. V., Faizullin M. G. Microwave spectrum, rotational parameters, and DFT geometry calculations for trans- and cis-isomers of 2,5-dimethyl-1,3-dioxane // Journal of Structural Chemistry. 2012. Vol. 53. No. 6. pp. 1056-1061.
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Mamleev A. Kh., Galeev R. V., Faizullin M. G. Microwave spectrum, rotational parameters, and DFT geometry calculations for trans- and cis-isomers of 2,5-dimethyl-1,3-dioxane // Journal of Structural Chemistry. 2012. Vol. 53. No. 6. pp. 1056-1061.
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TY - JOUR
DO - 10.1134/s0022476612060066
UR - https://doi.org/10.1134/s0022476612060066
TI - Microwave spectrum, rotational parameters, and DFT geometry calculations for trans- and cis-isomers of 2,5-dimethyl-1,3-dioxane
T2 - Journal of Structural Chemistry
AU - Mamleev, A Kh
AU - Galeev, R V
AU - Faizullin, M G
PY - 2012
DA - 2012/11/01
PB - Pleiades Publishing
SP - 1056-1061
IS - 6
VL - 53
SN - 0022-4766
SN - 1573-8779
ER -
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@article{2012_Mamleev,
author = {A Kh Mamleev and R V Galeev and M G Faizullin},
title = {Microwave spectrum, rotational parameters, and DFT geometry calculations for trans- and cis-isomers of 2,5-dimethyl-1,3-dioxane},
journal = {Journal of Structural Chemistry},
year = {2012},
volume = {53},
publisher = {Pleiades Publishing},
month = {nov},
url = {https://doi.org/10.1134/s0022476612060066},
number = {6},
pages = {1056--1061},
doi = {10.1134/s0022476612060066}
}
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MLA
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Mamleev, A. Kh., et al. “Microwave spectrum, rotational parameters, and DFT geometry calculations for trans- and cis-isomers of 2,5-dimethyl-1,3-dioxane.” Journal of Structural Chemistry, vol. 53, no. 6, Nov. 2012, pp. 1056-1061. https://doi.org/10.1134/s0022476612060066.
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