Microwave spectrum and the gas phase structure of phthalimide

Aaron M. Pejlovas; Wei Lin; Onur Oncer; Stephen G Kukolich

doi:10.1016/j.jms.2015.08.003

Microwave spectrum and the gas phase structure of phthalimide

Aaron M. Pejlovas, Wei Lin, Onur Oncer, Stephen G Kukolich

Chemistry and Biochemistry

Research output: Contribution to journal › Article

1 Scopus citations

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), D_J = 0.012(7), D_JK = -0.05(9), 1.5χ_aa = 2.719(11), and 0.25(χ_bb - χ_cc) = 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	https://doi.org/10.1016/j.jms.2015.08.003
State	Published - Nov 1 2015

Keywords

Kraitchman analysis
Microwave spectroscopy
Molecular structure
Quadrupole coupling

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics

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Pejlovas, A. M., Lin, W., Oncer, O., & Kukolich, S. G. (2015). Microwave spectrum and the gas phase structure of phthalimide. Journal of Molecular Spectroscopy, 317, 59-62. https://doi.org/10.1016/j.jms.2015.08.003

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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 {\AA}2, 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.",

keywords = "Kraitchman analysis, Microwave spectroscopy, Molecular structure, Quadrupole coupling",

author = "Pejlovas, {Aaron M.} and Wei Lin and Onur Oncer and Kukolich, {Stephen G}",

year = "2015",

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doi = "10.1016/j.jms.2015.08.003",

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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

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