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.
N1 - Funding Information:
This material is based upon work supported by the National Science Foundation under Grant No. CHE-1057796 at the University of Arizona. Wei Lin Thanks the Welch Foundation for financial support. We are extremely grateful to the reviewer for pointing out serious errors in a previous version of this paper.
Publisher Copyright:
© 2015 Elsevier Inc. All rights reserved.
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
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U2 - 10.1016/j.jms.2015.08.003
DO - 10.1016/j.jms.2015.08.003
M3 - Article
AN - SCOPUS:84944903458
VL - 317
SP - 59
EP - 62
JO - Journal of Molecular Spectroscopy
JF - Journal of Molecular Spectroscopy
SN - 0022-2852
ER -