The complexes of phenyl acetylene with HF, H<sub>2</sub>O, and NH<sub>3</sub>: An ab initio study

Sapse, Anne‐Marie; Jain, Duli C.

doi:10.1002/qua.560330202

Cited by 9 publications

(7 citation statements)

References 16 publications

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“…5 This article deals with the the observed pattern, since the difference DY of crystal structure of BDT by Rietveld analysis and both spectra is very small. However, the calculahereafter the studies on the mechanism of solidtion was performed at zero K and had no regard state addition polymerization of BDT to DEB.…”

Section: Crystal Structure Of Bdtmentioning

confidence: 98%

The crystal structure of 1,4-benzenedithiol by rietveld analysis and studies on the mechanism of solid-state addition polymerization of 1,4-benzenedithiol to 1,4-diethynylbenzene

Ohashi

Kobayashi

Jinbo

et al. 1997

J. Polym. Sci. A Polym. Chem.

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The crystal structure of 1,4‐benzenedithiol (BDT) was determined by the Rietveld method based on the calculation of the atomic coordinates of the BDT molecule using the Molecular Mechanics Program (MMP2). The refined crystal structure of BDT was monoclinic P21/c with dimensions, a = 7.795, b = 7.290, c = 5.955 Å, β = 92.16°, z = 2. The R factor of the refined structure was 0.038. Using above results, the mechanism of solid‐state addition polymerization of BDT to 1,4‐diethynylbenzene (DEB) was studied. Sublimed BDT piles up onto glass plate substrate and forms the layer structure along with the a axis. An inclination angle of the piled BDT column was 60° toward the substrate surface. DEB crystal structure was also monoclinic P21/c with a = 4.007, b = 6.018; c = 15.340 Å, β = 91.42°, z = 2. Sublimation of equimolar mixture of BDT and DEB gave a crystal having 1 : 1 composition, in which DEB column is situated between the columns of BDT. Relative arrangement of both monomers was suitable for the addition of SH and CCH groups, since the distance between the two groups is 3.3 Å by CERIUS II calculation. Therefore, the addition polymerization of BDT to DEB easily proceeded by UV irradiation and the resulting polymer had a highly layer structure along with the a axis of BDT crystal. Tentatively estimated crystal structure of polymer obtained is monoclinic with a = 7.73, b = 7.30, c = 5.95 Å, β = 92.16°. © 1997 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 35: 1621–1625, 1997

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Section: Crystal Structure Of Bdtmentioning

confidence: 98%

The crystal structure of 1,4-benzenedithiol by rietveld analysis and studies on the mechanism of solid-state addition polymerization of 1,4-benzenedithiol to 1,4-diethynylbenzene

Ohashi

Kobayashi

Jinbo

et al. 1997

J. Polym. Sci. A Polym. Chem.

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“…Other hydrogen bond donors (HF, H 2 O, NH 3 ) have been investigated with phenylacetylene in gas-phase spectroscopic studies and theoretically. [9][10][11][12][13][14] These studies elucidate the structures of hydrogen-bonding complexes with phenylacetylene in the gas phase and confirm the presence of two hydrogen-bonding sites. To graphically illustrate the hydrogen-bond-accepting sites of phenylacetylene, Figure 1 depicts the molecular electrostatic potential map of phenylacetylene.…”

Section: Introductionmentioning

confidence: 64%

“…The study showed that the two hydrogen bonding sites shift the frequency of the OD stretch by different amounts. Other hydrogen bond donors (HF, H 2 O, NH 3 ) have been investigated with phenylacetylene in gas phase spectroscopic studies and theoretically 9-14. These studies elucidate the structures of hydrogen bonding complexes with phenylacetylene in the gas phase and confirm the presence of two hydrogen bonding sites.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Bond Migration between Molecular Sites Observed with Ultrafast 2D IR Chemical Exchange Spectroscopy

2010

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Hydrogen bonded complexes between phenol and phenylacetylene are studied using ultrafast twodimensional infrared (2D IR) chemical exchange spectroscopy. Phenylacetylene has two possible π hydrogen bonding acceptor sites (phenyl or acetylene) that compete for hydrogen bond donors in solution at room temperature. The OD stretch frequency of deuterated phenol is sensitive to which acceptor site it is bound. The appearance of off-diagonal peaks between the two vibrational frequencies in the 2D IR spectrum reports on the exchange process between the two competitive hydrogen bonding sites of phenol-phenylacetylene complexes in the neat phenylacetylene solvent. The chemical exchange process occurs in ∼5 ps, and is assigned to direct hydrogen bond migration along the phenylacetylene molecule. Other non-migration mechanisms are ruled out by performing 2D IR experiments on phenol dissolved in the phenylacetylene/carbon tetrachloride mixed solvent. The observation of direct hydrogen bond migration can have implications for macromolecular systems.

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“…Determination of stability constant of complexes with drugs are useful to know the proper dose of drug and their effect with all other components of blood stream as well as to measure the strength of metal ligand bonds 9 . The complexes of drugs has higher efficacy than parent drugs 10 .…”

Section: Fa M O T I D I N E ( Fa M ) 3 -[ ( { 2 -[ ( D I Amino Methmentioning

confidence: 99%

pH-Metric Studies of Mixed Ligand Complexes of Zn(II) with Famotidine and peptides

Al‐Qahtani¹

2017

Orient. J. Chem

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Solution equilibria of the ternary complexes of Zn(II) with famotidine (FAM) as primary ligand and peptides (L) as secondary ligands have been studied pH-metrically under the experimental conditions (25°C and ionic strength I = 0.10 mol/L NaNO 3 ). Ternary complexes are formed by a simultaneous mechanism. The concentration distribution of the complexes in solution was evaluated as a function of pH. The values of Δ log K values for the ternary complexes have been evaluated and discussed.

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The complexes of phenyl acetylene with HF, H₂O, and NH₃: An ab initio study

Abstract: Phenyl acetylene complexes with HF, H20, and NH, are investigated with ab initio molecular orbital calculations using the 6-31G Gaussian basis set. HF is found to form a v complex, whereas H,O and NH, form cr complexes. Observations of experimental spectroscopic shifts are rationalized.

Cited by 9 publications

References 16 publications

The crystal structure of 1,4-benzenedithiol by rietveld analysis and studies on the mechanism of solid-state addition polymerization of 1,4-benzenedithiol to 1,4-diethynylbenzene

The crystal structure of 1,4-benzenedithiol by rietveld analysis and studies on the mechanism of solid-state addition polymerization of 1,4-benzenedithiol to 1,4-diethynylbenzene

Hydrogen Bond Migration between Molecular Sites Observed with Ultrafast 2D IR Chemical Exchange Spectroscopy

pH-Metric Studies of Mixed Ligand Complexes of Zn(II) with Famotidine and peptides

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The complexes of phenyl acetylene with HF, H2O, and NH3: An ab initio study

Abstract: Phenyl acetylene complexes with HF, H20, and NH, are investigated with ab initio molecular orbital calculations using the 6-31G Gaussian basis set. HF is found to form a v complex, whereas H,O and NH, form cr complexes. Observations of experimental spectroscopic shifts are rationalized.

Cited by 9 publications

References 16 publications

The crystal structure of 1,4-benzenedithiol by rietveld analysis and studies on the mechanism of solid-state addition polymerization of 1,4-benzenedithiol to 1,4-diethynylbenzene

The crystal structure of 1,4-benzenedithiol by rietveld analysis and studies on the mechanism of solid-state addition polymerization of 1,4-benzenedithiol to 1,4-diethynylbenzene

Hydrogen Bond Migration between Molecular Sites Observed with Ultrafast 2D IR Chemical Exchange Spectroscopy

pH-Metric Studies of Mixed Ligand Complexes of Zn(II) with Famotidine and peptides

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The complexes of phenyl acetylene with HF, H₂O, and NH₃: An ab initio study