Microwave spectra of [15n] and [13c] pyridines, quadrupole coupling constants, dipole moment and molecular structure of pyridine

Sørensen, Georg; Mahler, Leo; Rastrup-Andersen, Niels

doi:10.1016/0022-2860(74)85074-x

Cited by 167 publications

(64 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…(3) The bond lengths of the ring are consistent with those in the free pyridine molecule [6]. The value of ß was determined to be 1.0035 ±0.0021 and the increase in the bond lengths is at least partly a consequence of the present analysis yielding rg values versus the microwave spectroscopic rs data [6].…”

supporting

confidence: 49%

See 1 more Smart Citation

Gas Electron Diffraction Study of the Molecular Structure of Di-2-pyridyl Sulphide

Rozsondai

Hargittai

Pappalardo

1979

Zeitschrift Für Naturforschung A

View full text Add to dashboard Cite

show abstract

supporting

confidence: 49%

“…Unfortunately only a limited amount of information as regards the conformational properties of these compounds can be expected from electron diffraction [4,5]. The geometry (rs) of the pyridine molecule is known from microwave spectroscopic studies [6].…”

mentioning

confidence: 99%

Gas Electron Diffraction Study of the Molecular Structure of Di-2-pyridyl Sulphide

Rozsondai

Hargittai

Pappalardo

1979

Zeitschrift Für Naturforschung A

View full text Add to dashboard Cite

show abstract

“…This aggregation process is able to explain the head-to-tail configurations observed for molecules with high dipole moment such as HCN and formic acid, corresponding to a local, rather than a global, minimum of the potential energy surface. In the case of pyridine-water, the dipole moment of both monomers is large (2.22 D for pyridine 16 and 1.85 D for water 17 ). For both, NH bonded and OH bridge structures, the dipole moments of the two monomers are oriented in line.…”

Section: Introductionmentioning

confidence: 99%

IR spectroscopy of pyridine–water structures in helium nanodroplets

Nieto

Letzner

Endres

et al. 2014

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

We present the results of an IR spectroscopic study of pyridine-water heterodimer formation in helium nanodroplets. The experiments were carried out in the frequency range of the pyridine C-H stretch region (3055-3100 cm À1 ) and upon water deuteration in the D-O stretch region (2740-2800 cm À1 ). In order to come to an unambiguous assignment we have determined the angle between the permanent dipole and the vibrational transition moment of the aggregates. The experiments have been accompanied by theoretical simulations which yielded two minimum structures with a 16.28 kJ mol À1 energy difference.The experimentally observed bands were assigned to two structures with different H-bonds: an NÁ Á ÁH bond and a bifurcated OÁ Á ÁH-C bond.

show abstract

“…From the CNC angle, which is known to be 117° [12] for pyridine and assumed to be the same for the substituted species, a\ can be evaluated to a\ = 0.312 [13]. Table 2, Av 0 deviation from rigid rotor spectrum (derived from transition frequencies marked with asterisks).…”

mentioning

confidence: 99%

“…From the CNC angle, which is known to be 117° [12] for pyridine and assumed to be the same for the substituted species, a\ can be evaluated to a\ = 0.312 [13]. …”

mentioning

confidence: 99%

Nitrogen Hyperfine Structure in the Rotational Spectra of Perfluoropyridine and Other Pyridine Derivatives

Heineking

Dreizler

1987

Zeitschrift Für Naturforschung A

View full text Add to dashboard Cite

We resolved and analysed the nitrogen nuclear quadrupole hyperfine structure (hfs) in the rotational spectrum of perfluoropyridine C 5 F 5 N. The results are discussed and compared with those of previously measured pyridine compounds.The nitrogen nuclear quadrupole coupling in perfluoropyridine has been reinvestigated by means of microwave Fourier transform (MWFT) spectroscopy [ Perfluoropyridine was first investigated by Doraiswamy and Sharma [6]. They used a conventional Stark modulated microwave spectrometer and reported the rotational and quadrupole coupling constants. The latter indicated an almost cylindrically symmetric electric field gradient tensor at the nitrogen nucleus.The reinvestigation with the higher resolution of our MWFT spectrometer in the frequency range from 8.0 to 12.4 GHz [7] led to more reliable values for the rotational and quadrupole coupling constants and to a confirmation of the symmetry mentioned above.The substance, a colorless, volatile liquid, was purchased from Aldrich Chemie, Steinheim. The spectra were recorded at temperatures of approximately -40 °C and pressures below 1.5 mTorr (0.2 Pa). A sample of the measurements is given in Figure 1, showing the JK_K + = 13 9 4 -13 8 5 and 20 10 , io -209, n rotational transitions, both triply split by the nitrogen nuclear quadrupole coupling. A listing of the recorded transitions is given in Table 1.The hfs analysis was carried out as described in frequencies were evaluated by adding the hfs corrections to the frequencies of the strongest multiplet components.The lower J transition frequencies were then used to refine the rotational constants assuming rigidity of the molecule. We used our programs HT1NQ [8] and DH14KS [9] for the hfs-and^DH9 [10] for the rigid rotor analysis. The results are given in Table 2.The interpretation of the nitrogen nuclear coupling in substituted pyridines follows Gordy and Cook [11], Because the two orbitals which form the N-C bonds are equivalent, there are only three electronic parameters unknown: the ionic character of the a bonds i a , the hybridization parameter al, and the polarization i n of the 7r-bond. From the CNC angle, which is known to be 117° [12] for pyridine and assumed to be the same for the substituted species, a\ can be evaluated to a\ = 0.312 [13].

show abstract

Microwave spectra of [15n] and [13c] pyridines, quadrupole coupling constants, dipole moment and molecular structure of pyridine

Cited by 167 publications

References 10 publications

Gas Electron Diffraction Study of the Molecular Structure of Di-2-pyridyl Sulphide

Gas Electron Diffraction Study of the Molecular Structure of Di-2-pyridyl Sulphide

IR spectroscopy of pyridine–water structures in helium nanodroplets

Nitrogen Hyperfine Structure in the Rotational Spectra of Perfluoropyridine and Other Pyridine Derivatives

Contact Info

Product

Resources

About