Theoretical investigations on the hydrogen bonding of nitrile isomers with H2O, HF, NH3and H2S

Umadevi, V.; Senthilkumar, L.; Kolandaivel, P.

doi:10.1080/08927022.2013.777840

Cited by 24 publications

(10 citation statements)

References 46 publications

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“…Comparison between CAHÁ Á ÁF and CAHÁ Á ÁCl hydrogen bonds show that Cl substitution results in the weak hydrogen bond. The above results for the bond lengths ascertain that conventional hydrogen bonds are stronger than non-conventional hydrogen bonds, which earlier studies report as well [68][69][70][71].…”

Section: Structure and Hydrogen Bondsupporting

confidence: 70%

Structure and NLO properties of halogen (F, Cl) substituted formic acid dimers

Umadevi

Senthilkumar

Gayathri

et al. 2014

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Section: Structure and Hydrogen Bondsupporting

confidence: 70%

Structure and NLO properties of halogen (F, Cl) substituted formic acid dimers

Umadevi

Senthilkumar

Gayathri

et al. 2014

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…Further, the values of the electron density and the Laplacian of the electron density for the HÁÁÁp interactions are positive and lie well within the hydrogen bond criteria for the q (0.002-0.34) and r 2 q(0.017-0.13) a.u., respectively [49][50][51][52][53][54]. This shows that all the C-HÁÁÁp interactions have hydrogen bond character.…”

Section: Nature Of Ch/p Interactionsmentioning

confidence: 96%

“…This implies that the C-HÁÁÁp interactions are blue shift in character. Numerous literatures have shown the role of intermolecular hydrogen bonding and other weak interactions on NLO properties of the materials to be trivial [24,[54][55][56][57][58]. Hence, the insight on the influence of the intramolecular C-HÁÁÁp interaction on the NLO property is essential on NP isomer.…”

Section: Nature Of Ch/p Interactionsmentioning

confidence: 98%

Effect of alkyl chain on the NLO property of nonylphenol isomers: a DFT study

Umadevi

Nachimuthu

et al. 2015

Monatsh Chem

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Density functional theory (DFT) method was employed to study the nonlinear optical (NLO) response of the nonylphenol isomers with different alkyl substituents (methyl, ethyl, propyl, and isopropyl). The linear alkyl chain (hyperpolarizability, b T ) and alkyl group aggregation (Hyper Rayleigh scattering hyperpolarizability, b HRS ) in nonylphenol isomer has a strong positive influence on the NLO property. Among all the substituents, the methyl dominated alkyl chain nonylphenol isomers are strong NLO materials due to their large polarizability and hyperpolarizability values compared to that of urea/phenol. The absorption spectra obtained from TD-DFT study suggest that the absorption bands are shifted towards the UVVis region, dominated by p-p* transitions. The C-HÁÁÁp intramolecular interactions are a blue shift in nature; however, their function and influence on the NLO property is insignificant. The Rayleigh scattering is dominant for methyl and ethyl substituent, while in the Rayleigh activity is controlled by the natural light. Graphical abstract

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“…NBO analysis is a reliable tool to obtain information [58] about the hydrogen bonds in the form of the change in charge densities of the bonding and antibonding orbitals of proton donor and acceptor respectively. The parameters of NBO such as occupation number of lone pair and anti-bonding orbitals in proton acceptor and donor, respectively in the O H· · ·O bond formed between the anion and the water molecules of the most stable configurations along with the corresponding stabilization energies are tabulated in Tables S18, S19, S20 and S21 of SI.…”

Section: Nbo Analysismentioning

confidence: 99%