Does a hydrogen bonded complex with dual contacts show synergism? A matrix isolation infrared and ab-initio study of propargyl alcohol–water complex

Saini, Jyoti; Viswanathan, K. S.

doi:10.1016/j.molstruc.2016.04.005

Cited by 12 publications

(24 citation statements)

References 29 publications

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“…This aspect, referred to as antagonism, has been discussed in detail in our work on PA-H 2 O complex. 20 A similar phenomenon was also observed in the PA-Methanol complexes. 33 Hydrogen-bonded complexes with multiple interactions were also observed in the PA dimer system.…”

Section: Acetylenic Systemssupporting

confidence: 65%

“…4. 20 Only the features of the near-degenerate global minima structures were observed in our experiments ( Fig. 5), the product features being marked with an asterisk.…”

Section: Acetylenic Systemsmentioning

confidence: 74%

“…Details as to how the scaling factors were computed are discussed in detail in many of our earlier publications. [18][19][20][21] The computed wavenumbers together with the intensities of the various vibrational modes were used to simulate a vibrational spectrum using the SYNSPEC program, 22 assuming a Lorentzian line profile with a full-width-half-maximum (FWHM) of 1.0 cm −1 .…”

Section: Computationsmentioning

confidence: 99%

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Intermolecular Complexes and Molecular Conformations Directed by Hydrogen Bonds: Matrix Isolation and Ab Initio Studies

et al. 2019

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Section: Acetylenic Systemssupporting

confidence: 65%

“…4. 20 Only the features of the near-degenerate global minima structures were observed in our experiments ( Fig. 5), the product features being marked with an asterisk.…”

Section: Acetylenic Systemsmentioning

confidence: 74%

Section: Computationsmentioning

confidence: 99%

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Intermolecular Complexes and Molecular Conformations Directed by Hydrogen Bonds: Matrix Isolation and Ab Initio Studies

et al. 2019

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“…Our results agree with those reported previously using the wave functions obtained at the MP2/augcc-pVDZ level. 17 The molecular graphs for the structures G-PW-1a and G-PW-1b are very similar (Figure 5). There is a bond critical point (BCP) between the hydroxyl H atom of PA and the oxygen atom of H 2 O (O−H•••O).…”

Section: Structural Analysismentioning

confidence: 81%

“…Saini and Viswanathan studied the hydrogen-bonded PA•••H 2 O complex using matrix isolation IR spectroscopy. 17 The experiments were done in both N 2 and Ar matrices, with comparable results. They observed the global minimum structure for the complex, where PA donates the H-bond to the water fragment, and the acetylenic moiety accepts an H-bond from the water, forming a closed hydrogen-bonded network.…”

Section: Introductionmentioning

confidence: 93%

Structure and Internal Motions of a Multifunctional Alcohol–Water Complex: Rotational Spectroscopy of the Propargyl Alcohol···H₂O Dimer

Gnanasekar

Arunan

2021

J. Phys. Chem. A

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We have studied the rotational spectra of the propargyl alcohol (PA)–water complex using a pulsed-nozzle Fourier transform microwave spectrometer. A hydrogen-bonded ring structure is observed. The propargyl alcohol acts as an H-bond donor to form a strong O–H···O bond with H2O, and H2O donates back an H-bond to the acetylenic moiety, forming a weak O–H···π bond. Splittings of the rotational transitions were observed, which are indicative of internal motions of the H2O fragment. The two lowest-energy conformers differ only in the position of the nonbonded hydrogen of H2O. Several isotopic substitutions were carried out to ascertain the position of the nonbonded hydrogen of H2O. Rotational spectroscopy helps to assign the observed structure to one, though it would be vibrationally averaged with a shallow potential along some coordinates, which could interchange the two conformers. These results are compared with earlier results on several alcohol–water complexes to understand the donor–acceptor capabilities of the OH groups in alcohol–water complexes. An empirical correlation between pK a and H-bond donor ability has been observed.

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The elusive ≡C-H⋯O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study

2016

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Hydrogen-bonded complexes of phenylacetylene (PhAc) with methanol (MeOH) and diethylether (DEE) were studied using matrix isolation infrared spectroscopy. This study specifically searched for the ≡C-H⋯O hydrogen bonded complex in these systems, which manifest a n-σ* interaction and which is a local minimum on the PhAc-MeOH potential surface, as in the case of PhAc-H₂O heterodimer. This n-σ* local minimum eluded observation in gas phase studies and it was therefore thought interesting to look for this isomer in cryogenic matrices. While MeOH can interact with PhAc as both a proton donor (O-H⋯π complex) or a proton acceptor (n-σ* complex), DEE can only manifest the n-σ* isomer. A comparison of the spectral shifts observed in the features of PhAc-MeOH and PhAc-DEE would therefore independently confirm the existence or not of n-σ* complex in both these systems. In addition to the n-σ* complex observed in both the above systems, the O-H⋯π complex was also discerned in the PhAc-MeOH system. These complexes have stabilization energy in the range of 8-25 kJ /mol. The experimental results were corroborated by computations performed at MP2 and M06-2X, levels of theory, using 6-311++G(d,p) and aug-cc-pVDZ basis sets. Single point calculations at the CCSD level of theory were also performed. Atoms-in-molecules (AIM), NBO and LMOEDA analysis were also performed to understand the nature of the intermolecular interactions in these complexes

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Does a hydrogen bonded complex with dual contacts show synergism? A matrix isolation infrared and ab-initio study of propargyl alcohol–water complex

Cited by 12 publications

References 29 publications

Intermolecular Complexes and Molecular Conformations Directed by Hydrogen Bonds: Matrix Isolation and Ab Initio Studies

Intermolecular Complexes and Molecular Conformations Directed by Hydrogen Bonds: Matrix Isolation and Ab Initio Studies

Structure and Internal Motions of a Multifunctional Alcohol–Water Complex: Rotational Spectroscopy of the Propargyl Alcohol···H₂O Dimer

The elusive ≡C-H⋯O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study

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Does a hydrogen bonded complex with dual contacts show synergism? A matrix isolation infrared and ab-initio study of propargyl alcohol–water complex

Cited by 12 publications

References 29 publications

Intermolecular Complexes and Molecular Conformations Directed by Hydrogen Bonds: Matrix Isolation and Ab Initio Studies

Intermolecular Complexes and Molecular Conformations Directed by Hydrogen Bonds: Matrix Isolation and Ab Initio Studies

Structure and Internal Motions of a Multifunctional Alcohol–Water Complex: Rotational Spectroscopy of the Propargyl Alcohol···H2O Dimer

The elusive ≡C-H⋯O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study

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Structure and Internal Motions of a Multifunctional Alcohol–Water Complex: Rotational Spectroscopy of the Propargyl Alcohol···H₂O Dimer