Rotational spectra and gas phase structure of the maleimide - Formic acid doubly hydrogen bonded dimer

Aaron M. Pejlovas; Stephen G. Kukolich

doi:10.1016/j.jms.2016.01.011

Rotational spectra and gas phase structure of the maleimide - Formic acid doubly hydrogen bonded dimer

Aaron M. Pejlovas, Stephen G. Kukolich

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

Rotational transitions were measured for the maleimide - formic acid doubly hydrogen bonded dimer using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. No splittings caused by possible concerted double proton tunneling motion were observed. Experimental rotational constants (MHz), quadrupole coupling constants (MHz), and centrifugal distortion constants (kHz) were determined for the parent and three deuterium substituted isotopologues. The values for the parent are A = 2415.0297(10), B = 784.37494(38), C = 592.44190(33), D_J = 0.0616(64), D_JK = -0.118(35), D_K = -1.38(15), 1.5χ_aa = 2.083(14), and 0.25(χ_bb-χ_cc) = 1.1565(29). The hydrogen bond lengths were determined using a nonlinear least squares structure fitting program. Rotational constants for this complex are consistent with a planar structure, with an inertial defect of Δ = -0.528 amu Å². The B3LYP calculation yielded rotational constants within 0.1% of the experimental values.

Original language	English (US)
Pages (from-to)	1-4
Number of pages	4
Journal	Journal of Molecular Spectroscopy
Volume	321
DOIs	https://doi.org/10.1016/j.jms.2016.01.011
State	Published - Mar 1 2016

Keywords

Hydrogen bonding
Microwave spectrum
Quadrupole coupling

ASJC Scopus subject areas

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

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title = "Rotational spectra and gas phase structure of the maleimide - Formic acid doubly hydrogen bonded dimer",

abstract = "Rotational transitions were measured for the maleimide - formic acid doubly hydrogen bonded dimer using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. No splittings caused by possible concerted double proton tunneling motion were observed. Experimental rotational constants (MHz), quadrupole coupling constants (MHz), and centrifugal distortion constants (kHz) were determined for the parent and three deuterium substituted isotopologues. The values for the parent are A = 2415.0297(10), B = 784.37494(38), C = 592.44190(33), DJ = 0.0616(64), DJK = -0.118(35), DK = -1.38(15), 1.5χaa = 2.083(14), and 0.25(χbb-χcc) = 1.1565(29). The hydrogen bond lengths were determined using a nonlinear least squares structure fitting program. Rotational constants for this complex are consistent with a planar structure, with an inertial defect of Δ = -0.528 amu {\AA}2. The B3LYP calculation yielded rotational constants within 0.1% of the experimental values.",

keywords = "Hydrogen bonding, Microwave spectrum, Quadrupole coupling",

author = "Pejlovas, {Aaron M.} and Kukolich, {Stephen G.}",

note = "Funding Information: This material is based upon work supported by the National Science Foundation under Grant No. CHE-1057796 at the University of Arizona. We thank Onur Oncer for help with some of the data collection. ",

year = "2016",

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doi = "10.1016/j.jms.2016.01.011",

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T1 - Rotational spectra and gas phase structure of the maleimide - Formic acid doubly hydrogen bonded dimer

AU - Pejlovas, Aaron M.

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. We thank Onur Oncer for help with some of the data collection.

PY - 2016/3/1

Y1 - 2016/3/1

N2 - Rotational transitions were measured for the maleimide - formic acid doubly hydrogen bonded dimer using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. No splittings caused by possible concerted double proton tunneling motion were observed. Experimental rotational constants (MHz), quadrupole coupling constants (MHz), and centrifugal distortion constants (kHz) were determined for the parent and three deuterium substituted isotopologues. The values for the parent are A = 2415.0297(10), B = 784.37494(38), C = 592.44190(33), DJ = 0.0616(64), DJK = -0.118(35), DK = -1.38(15), 1.5χaa = 2.083(14), and 0.25(χbb-χcc) = 1.1565(29). The hydrogen bond lengths were determined using a nonlinear least squares structure fitting program. Rotational constants for this complex are consistent with a planar structure, with an inertial defect of Δ = -0.528 amu Å2. The B3LYP calculation yielded rotational constants within 0.1% of the experimental values.

AB - Rotational transitions were measured for the maleimide - formic acid doubly hydrogen bonded dimer using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. No splittings caused by possible concerted double proton tunneling motion were observed. Experimental rotational constants (MHz), quadrupole coupling constants (MHz), and centrifugal distortion constants (kHz) were determined for the parent and three deuterium substituted isotopologues. The values for the parent are A = 2415.0297(10), B = 784.37494(38), C = 592.44190(33), DJ = 0.0616(64), DJK = -0.118(35), DK = -1.38(15), 1.5χaa = 2.083(14), and 0.25(χbb-χcc) = 1.1565(29). The hydrogen bond lengths were determined using a nonlinear least squares structure fitting program. Rotational constants for this complex are consistent with a planar structure, with an inertial defect of Δ = -0.528 amu Å2. The B3LYP calculation yielded rotational constants within 0.1% of the experimental values.

KW - Hydrogen bonding

KW - Microwave spectrum

KW - Quadrupole coupling

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