Abstract
The microwave spectrum of phthalimide (PhI) was measured in the 4.8-9.5 GHz range using a Flygare-Balle type, pulsed-beam Fourier transform microwave spectrometer. Rotational transitions were measured for the parent and all unique single 13C substituted isotopologues. The rotational (MHz), centrifugal distortion (kHz), and quadrupole coupling constants (MHz) were determined for the parent to be A = 1745.6655(10), B = 1199.3309(6), C = 711.0864(3), DJ = 0.012(7), DJK = -0.05(9), 1.5χaa = 2.719(11), and 0.25(χbb - χcc) = 1.236(3). Using the measured rotational constants of the isotopologues, a nonlinear least squares fit was performed to obtain the best fit gas phase structure. The inertial defect is Δ = -0.175 amu Å2, indicating a planar structure for PhI. Calculations using B3LYP/aug-cc-pVQZ provided rotational constants which are much closer to the experimental values compared to the MP2/6-311++G∗∗ calculated values.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 59-62 |
| Number of pages | 4 |
| Journal | Journal of Molecular Spectroscopy |
| Volume | 317 |
| DOIs | |
| State | Published - Nov 1 2015 |
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Keywords
- Kraitchman analysis
- Microwave spectroscopy
- Molecular structure
- Quadrupole coupling
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
Microwave spectrum and the gas phase structure of phthalimide. / Pejlovas, Aaron M.; Lin, Wei; Oncer, Onur; Kukolich, Stephen G.
In: Journal of Molecular Spectroscopy, Vol. 317, 01.11.2015, p. 59-62.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Microwave spectrum and the gas phase structure of phthalimide
AU - Pejlovas, Aaron M.
AU - Lin, Wei
AU - Oncer, Onur
AU - Kukolich, Stephen G
PY - 2015/11/1
Y1 - 2015/11/1
N2 - The microwave spectrum of phthalimide (PhI) was measured in the 4.8-9.5 GHz range using a Flygare-Balle type, pulsed-beam Fourier transform microwave spectrometer. Rotational transitions were measured for the parent and all unique single 13C substituted isotopologues. The rotational (MHz), centrifugal distortion (kHz), and quadrupole coupling constants (MHz) were determined for the parent to be A = 1745.6655(10), B = 1199.3309(6), C = 711.0864(3), DJ = 0.012(7), DJK = -0.05(9), 1.5χaa = 2.719(11), and 0.25(χbb - χcc) = 1.236(3). Using the measured rotational constants of the isotopologues, a nonlinear least squares fit was performed to obtain the best fit gas phase structure. The inertial defect is Δ = -0.175 amu Å2, indicating a planar structure for PhI. Calculations using B3LYP/aug-cc-pVQZ provided rotational constants which are much closer to the experimental values compared to the MP2/6-311++G∗∗ calculated values.
AB - The microwave spectrum of phthalimide (PhI) was measured in the 4.8-9.5 GHz range using a Flygare-Balle type, pulsed-beam Fourier transform microwave spectrometer. Rotational transitions were measured for the parent and all unique single 13C substituted isotopologues. The rotational (MHz), centrifugal distortion (kHz), and quadrupole coupling constants (MHz) were determined for the parent to be A = 1745.6655(10), B = 1199.3309(6), C = 711.0864(3), DJ = 0.012(7), DJK = -0.05(9), 1.5χaa = 2.719(11), and 0.25(χbb - χcc) = 1.236(3). Using the measured rotational constants of the isotopologues, a nonlinear least squares fit was performed to obtain the best fit gas phase structure. The inertial defect is Δ = -0.175 amu Å2, indicating a planar structure for PhI. Calculations using B3LYP/aug-cc-pVQZ provided rotational constants which are much closer to the experimental values compared to the MP2/6-311++G∗∗ calculated values.
KW - Kraitchman analysis
KW - Microwave spectroscopy
KW - Molecular structure
KW - Quadrupole coupling
UR - http://www.scopus.com/inward/record.url?scp=84944903458&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84944903458&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2015.08.003
DO - 10.1016/j.jms.2015.08.003
M3 - Article
VL - 317
SP - 59
EP - 62
JO - Journal of Molecular Spectroscopy
JF - Journal of Molecular Spectroscopy
SN - 0022-2852
ER -