Effect of hydrogen bond formation on the elastic molecular scattering: a case study with methanol

Orestes, Ednilsom; Chaudhuri, Puspitapallab; Canuto, Sylvio

doi:10.1080/00268976.2011.646012

Cited by 11 publications

(12 citation statements)

References 40 publications

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“…70 Additionally, Rayleigh scattering is also used to analyse hydrogen-bonded systems with ab initio calculations. [87][88][89][90] The depolarization ratios and Rayleigh scattering intensities for the perpendicular and parallel components of linear polarized light for the (H 2 C 2 O 4 )(NH 3 ) n systems were calculated at the CAM-B3LYP/aug-cc-pVDZ level of theory. The isotropic mean polarizabilities a are quite size dependent and vary linearly with a correlation coefficient of r = 0.99986, as shown in Fig.…”

Section: Optical Propertiesmentioning

confidence: 99%

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Interaction of gas phase oxalic acid with ammonia and its atmospheric implications

Peng

Liu

Huang

et al. 2015

Phys. Chem. Chem. Phys.

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Oxalic acid is believed to play an important role in the formation and growth of atmospheric organic aerosols. However, as a common organic acid, the understanding of the larger clusters formed by gas phase oxalic acid with multiple ammonia molecules is incomplete. In this work, the structural characteristics and thermodynamics of oxalic acid clusters with up to six ammonia molecules have been investigated at the PW91PW91/6-311++G(3df,3pd) level of theory. We found that oxalic acid forms relatively stable clusters with ammonia molecules, and that ionization events play a key role. The analyses of the thermodynamics and atmospheric relevance indicate that the heterodimer (H2C2O4)(NH3) shows an obvious relative concentration in the atmosphere, and thus likely participates in new particle formation. However, with increasing number of ammonia molecules, the concentration of clusters decreases gradually. Additionally, clusters of oxalic acid with ammonia molecules are predicted to form favorably in low temperature conditions and show high Rayleigh scattering intensities.

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Section: Optical Propertiesmentioning

confidence: 99%

“…7(c), consistent with the study of methanol clusters and chloride hydration clusters. 58,90 In Fig. 7, the Rayleigh light scattering intensity of natural light, R n , and the depolarization ratios, r n , of the (H 2 C 2 O 4 )(NH 3 ) n clusters can be seen as a function of the number of ammonia molecules in the cluster.…”

Section: Optical Propertiesmentioning

confidence: 99%

Interaction of gas phase oxalic acid with ammonia and its atmospheric implications

Peng

Liu

Huang

et al. 2015

Phys. Chem. Chem. Phys.

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“…The average size of clusters formed in molecular beams has previously been probed via Rayleigh scattering. 56 Rayleigh scattering has also been used to analyse hydrogen-bonded systems by means of ab initio calculations [57][58][59][60] as well as to analyse the difference in a-helices and b-sheets 61 in proteins. To our knowledge this is however the first study targeted at elucidating the Rayleigh scattering properties of a series of clusters of relevance for the pool of pre-nucleation clusters in the atmosphere of Earth.…”

Section: Introductionmentioning

confidence: 99%

Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters

Elm

Norman

Bilde

et al. 2014

Phys. Chem. Chem. Phys.

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The Rayleigh and hyper Rayleigh scattering properties of the binary (H2SO4)(H2O)n and ternary (H2SO4)(NH3)(H2O)n clusters are investigated using a quantum mechanical response theory approach. The molecular Rayleigh scattering intensities are expressed using the dipole polarizability α and hyperpolarizability β tensors. Using density functional theory, we elucidate the effect of cluster morphology on the scattering properties using a combinatorial sampling approach. We find that the Rayleigh scattering intensity depends quadratically on the number of water molecules in the cluster and that a single ammonia molecule is able to induce a high anisotropy, which further increases the scattering intensity. The hyper Rayleigh scattering activities are found to be extremely low. This study presents the first attempt to map the scattering of atmospheric molecular clusters using a bottom-up approach.

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“…The depolarisation ratio or degree of depolarisation (σ ) and Rayleigh scattering parameter or Rayleigh activity ( ) for both natural and plane-polarised light are expressed in terms of the mean polarisability and polarisability anisotropy as [29]:…”

Section: Methodsmentioning

confidence: 99%

“…Different characteristics and the immense importance of Hbonds in biomolecular systems have already been very well documented in scientific literature [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29]. In many cases, these H-bonded interactions can produce large variations in the chemical and structural properties of the molecules.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen-bonded glycine–HCN complexes in gas phase: structure, energetics, electric properties and cooperativity

2014

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Twelve hydrogen-bonded complexes of glycine and hydrogen cyanide have been studied using high-level quantum-chemical calculations in gas phase. In particular, six 1:1 glycine-HCN dimers and six 1:2 glycine-HCN trimers have been considered. Besides the characteristics of the hydrogen bonds and their effect on molecular structure and energetics, several molecular electric properties have been calculated utilising two different models: MP2/6-31 ++ G(d,p) and DFT-B3LYP/6-31 ++ G(d,p). Although the structural parameters calculated by the two models are similar, equilibrium electronic energies of the clusters show model dependence. The lowest energy dimer is same in both the models which is ca. 3.0 kcal/mol more stable than the highest energy dimer. However, the lowest energy trimer is different in two methods. The energetic difference of stability between the highest and lowest trimer is 4.2 kcal/mol (4.4 kcal/mol) at an MP2 (B3LYP) level of calculation. The bond angles of glycine, in particular, are quite sensitive to the hydrogen-bond formation. Four out of six trimers are found to be strongly cooperative in both the models. Significant changes of dipole moments and polarisabilities of isolated glycine and hydrogen cyanide are observed due to the formation of hydrogen bonding. The Rayleigh scattering intensities of all clusters are much larger than those of their constituent monomers.

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Effect of hydrogen bond formation on the elastic molecular scattering: a case study with methanol

Cited by 11 publications

References 40 publications

Interaction of gas phase oxalic acid with ammonia and its atmospheric implications

Interaction of gas phase oxalic acid with ammonia and its atmospheric implications

Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters

Hydrogen-bonded glycine–HCN complexes in gas phase: structure, energetics, electric properties and cooperativity

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