Details
| Original language | English |
|---|---|
| Pages (from-to) | 2278-2284 |
| Number of pages | 7 |
| Journal | Journal of Physical Chemistry A |
| Volume | 117 |
| Issue number | 10 |
| Publication status | Published - 14 Mar 2013 |
Abstract
In order to determine an accurate equilibrium structure for 1,3,4-oxadiazole, microwave transitions and ground-state rotational constants are reported for the parent species and for the 18O isotopologue measured in natural abundance. These rotational constants along with those of the 13C, 15N, and D1 species were used together with vibration-rotation constants calculated from a cubic force field calculated at the B3LYP/6-311+G(3df,2pd) level of theory to derive a semiexperimental equilibrium structure. However, the results of this fit were not satisfactory; therefore, the structure was later significantly improved by the mixed estimation method. In this method, internal coordinates from good-quality quantum chemical calculations (with appropriate uncertainties) are fitted simultaneously with moments of inertia of the full set of isotopologues. The accuracy of this structure has been confirmed by using an extrapolation technique. All elements of the 14N nuclear quadrupole coupling tensor have been determined.
ASJC Scopus subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry A, Vol. 117, No. 10, 14.03.2013, p. 2278-2284.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Accurate semiexperimental structure of 1,3,4-oxadiazole by the mixed estimation method
AU - Demaison, Jean
AU - Jahn, Michaela K.
AU - Cocinero, Emilio J.
AU - Lesarri, Alberto
AU - Grabow, Jens Uwe
AU - Guillemin, Jean Claude
AU - Rudolph, Heinz Dieter
PY - 2013/3/14
Y1 - 2013/3/14
N2 - In order to determine an accurate equilibrium structure for 1,3,4-oxadiazole, microwave transitions and ground-state rotational constants are reported for the parent species and for the 18O isotopologue measured in natural abundance. These rotational constants along with those of the 13C, 15N, and D1 species were used together with vibration-rotation constants calculated from a cubic force field calculated at the B3LYP/6-311+G(3df,2pd) level of theory to derive a semiexperimental equilibrium structure. However, the results of this fit were not satisfactory; therefore, the structure was later significantly improved by the mixed estimation method. In this method, internal coordinates from good-quality quantum chemical calculations (with appropriate uncertainties) are fitted simultaneously with moments of inertia of the full set of isotopologues. The accuracy of this structure has been confirmed by using an extrapolation technique. All elements of the 14N nuclear quadrupole coupling tensor have been determined.
AB - In order to determine an accurate equilibrium structure for 1,3,4-oxadiazole, microwave transitions and ground-state rotational constants are reported for the parent species and for the 18O isotopologue measured in natural abundance. These rotational constants along with those of the 13C, 15N, and D1 species were used together with vibration-rotation constants calculated from a cubic force field calculated at the B3LYP/6-311+G(3df,2pd) level of theory to derive a semiexperimental equilibrium structure. However, the results of this fit were not satisfactory; therefore, the structure was later significantly improved by the mixed estimation method. In this method, internal coordinates from good-quality quantum chemical calculations (with appropriate uncertainties) are fitted simultaneously with moments of inertia of the full set of isotopologues. The accuracy of this structure has been confirmed by using an extrapolation technique. All elements of the 14N nuclear quadrupole coupling tensor have been determined.
UR - http://www.scopus.com/inward/record.url?scp=84875141153&partnerID=8YFLogxK
U2 - 10.1021/jp400505v
DO - 10.1021/jp400505v
M3 - Article
C2 - 23425029
AN - SCOPUS:84875141153
VL - 117
SP - 2278
EP - 2284
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 10
ER -