Ab initio studies on hydrogen-bonded complexes involving hydrogen cyanide and cyanoacetylene

Tostes, José Glauco R.; Taft, C. A.; Ramos, Mozart N.

doi:10.1021/j100296a011

Cited by 28 publications

(7 citation statements)

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“…32 A simple linear model yields a complex bond length of HCCCN  HCCCN, r 0 (N  H) = 2.2489(3) Å. This agrees with the experimental bond length measured by IR spectroscopy, 2.266 Å24 , and the equilibrium bond length obtained by ab initio calculations, 2.277 Å33,34 . We also predicted the HCCCN  HCCCN structure with MP2/cc-pvQZ method while fixing the HCCCN subunits at their r e structures 3.…”

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confidence: 69%

Rotational spectra and nitrogen nuclear quadrupole coupling for the cyanoacetylene dimer: H C C C N⋯H C C C N

Kang

Davis

Dorell

et al. 2016

Journal of Molecular Spectroscopy

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The rotational spectra of cyanoacetylene dimer, HC≡CC≡N  HC≡CC≡N, were recorded using Balle-Flygare type Fourier transform microwave (FTMW) spectrometers. The low J transitions were measured down to 1.3 GHz at very high resolution, FWHM ~1 kHz. The spectral hyperfine structure due to the 14 N nuclear quadrupole coupling interactions is wellresolved below 4 GHz using a low frequency spectrometer at the University of Arizona. The experimental spectroscopic constants were fitted as: B 0 = 339.2923310(79) MHz, D J = 32.152(82) Hz, H =-0.00147(20) Hz, eqQ (14 N 1) =-3.9902(14) MHz, and eqQ (14 N 2) =-4.1712(13) MHz. The vibrationally averaged dimer configuration is HC≡CC≡N  HC≡CC≡N. Using a simple linear model, the vibrational ground state and the equilibrium hydrogen bond lengths are determined to be: r 0 (N  H) = 2.2489(3) Å and r e (N  H) = 2.2315 Å. The equilibrium centerof-mass distance between the two HCCCN subunits is com r = 7.0366 Å. Using the rigid procession model, the vibrational ground state center-of-mass distance and the pivot angles which HCCCN subunits make with the a-axis of HC≡CC≡N  HC≡CC≡N are. .m c r = 7.0603 Å,  1 = 13.0, and  2 = 8.7, respectively. The calculated hydrogen bond energy of HC≡CC≡N  HC≡CC≡N is 1466 cm-1 using the MP2/aug-cc-PVTZ method in present work.

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supporting

confidence: 69%

Rotational spectra and nitrogen nuclear quadrupole coupling for the cyanoacetylene dimer: H C C C N⋯H C C C N

Kang

Davis

Dorell

et al. 2016

Journal of Molecular Spectroscopy

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“…H). In the case of basis sets of limited size, however, the basis-set error may cancel the HF error and produce fortuitous agreements with experiment [39,40,43,45]. The second column of Table I11 contains the corresponding HF values obtained with the basis sets defined in Table I.…”

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confidence: 99%

Cooperativity and electron correlation effects on hydrogen bonding in infinite systems

Suhai

1994

Int J of Quantum Chemistry

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Structural and electronic properties of hydrogen-bonded infinite chains of hydrogen cyanide and formamide molecules have been investigated by the ab initio crystal orbital method using several, partly highly polarized, atomic basis sets of increasing size at the Hartree-Fock (HF) level and by including electron correlation effects in the second order of Mller-Plesset perturbation theory. The results obtained show that hydrogen bonding in molecular crystals of the type investigated is a highly cooperative phenomenon, both from the structural and energetic points of view.Comparison with clusters of up to four monomers demonstrate how various structural parameters converge toward their limiting values in the infinite system. The results obtained for infinite HCN chains show an excellent agreement with those observed for solid HCN, whereas the infinite formamide chain proves to be a reasonable model for the corresponding liquid phase. 0

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“…The HCN dimer has been the subject of numerous experimental [8][9][10][11][12][13][14][15][16][17] and theoretical [18][19][20][21][22][23] studies, in both the gas phase and in matrices. While rotational resolution is available in both the microwave 8,9 and infrared [13][14][15][16] gas phase studies, the broadening associated with the inhomogeneous environment in a cold, solid matrix results in broad vibrational bands that mask the dynamics.…”

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confidence: 99%

Solvent mediated vibrational relaxation: Superfluid helium droplet spectroscopy of HCN dimer

Nauta

Miller

1999

The Journal of Chemical Physics

120

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Articles you may be interested inInfrared spectroscopy of HOCl embedded in superfluid helium nanodroplets: Probing the dynamical response of the solvent J. Chem. Phys. 137, 014302 (2012); 10.1063/1.4731283 Near-infrared spectroscopy of ethylene and ethylene dimer in superfluid helium dropletsRotationally resolved infrared spectra are reported for the HCN dimer, grown and solvated in liquid helium droplets. This is the first study for which two different vibrational modes within the same liquid helium solvated molecule have been observed, namely those associated with the ''free'' and the ''hydrogen-bonded'' C-H stretching vibrations. Comparing the line broadening in these two bands, we conclude that the helium solvent plays an important role in the vibrational relaxation dynamics of the dimer. The rotational constants obtained from these spectra indicate that the dimer rotates more slowly in the liquid than in the gas phase.

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Ab initio studies on hydrogen-bonded complexes involving hydrogen cyanide and cyanoacetylene

Cited by 28 publications

References 0 publications

Rotational spectra and nitrogen nuclear quadrupole coupling for the cyanoacetylene dimer: H C C C N⋯H C C C N

Rotational spectra and nitrogen nuclear quadrupole coupling for the cyanoacetylene dimer: H C C C N⋯H C C C N

Cooperativity and electron correlation effects on hydrogen bonding in infinite systems

Solvent mediated vibrational relaxation: Superfluid helium droplet spectroscopy of HCN dimer

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