Role of Intermolecular Hydrogen Bonding in Some Supramolecules: An AM1 Study of the Binding Energies and Hyperpolarizabilities

Sarma, J. A. R. P.; Rao, J. Laxmikanth; Bhanuprakash, K.

doi:10.1021/cm00058a014

Cited by 26 publications

(7 citation statements)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…15 However, calculations on the H-bonded dimers of aromatic carboxylic acids with various donor functionalizations and also nitro-amine dimers by Sarma et al show that the extent of intermolecular interactions due to H-bonding does not lead to cooperative NLO properties. 16 Champagne and co-workers have performed calculations on the crystals of 3-methyl-4-nitroaniline (MNA) wherein they find that such crystals show very strong anisotropy in polarization along the three crystallographic axes. 17 For the long axis, where the molecules are arranged in head-to-tail fashion, H-bonding leads to enhanced electrostatic interactions as a consequence of which the transition dipole moment to the charge transfer states increases.…”

Section: Introductionmentioning

confidence: 99%

Dipolar interactions and hydrogen bonding in supramolecular aggregates: understanding cooperative phenomena for 1st hyperpolarizability

2006

View full text Add to dashboard Cite

Weak intermolecular forces like dipolar interactions and hydrogen-bonding lead to a variety of different packing arrangements of molecules in crystals and self-assemblies. Such differences in the arrangements change the extent of excitonic splitting and excitation spectra in the multichromophore aggregates. In this tutorial review, the role of such interactions in fine tuning the linear and 1st non-linear optical (NLO) responses in molecular aggregates are discussed. The non-additivity of these optical properties arise specifically due to such cooperative interactions. Calculations performed on dimers, trimers and higher aggregates for model systems provide insights into the interaction mechanisms and strategies to enhance the 1st hyperpolarizabilities of pi-conjugated molecular assemblies. Flexible dipole orientations in the alkane bridged chromophores show odd-even variations in their second-harmonic responses that are explained through their dipolar interactions in different conformations. Parameters for the optical applications of molecules arranged in constrained geometry, like in Calix[n]arene, have been elucidated. We also highlight the recent developments in this field of research together with their future prospects.

show abstract

Section: Introductionmentioning

confidence: 99%

Dipolar interactions and hydrogen bonding in supramolecular aggregates: understanding cooperative phenomena for 1st hyperpolarizability

2006

View full text Add to dashboard Cite

show abstract

“…In L-prolinium picrate (C 5 H 10 NO 2 + Á C 6 H 2 N 3 O 7 À , LPP) L-proline acts as donor and the picric acid as electron acceptor. Further the CH-O hydrogen bond plays an important role in the supramolecular packing [16][17][18] and involves in generation of noncentrosymmetric structures [19,20]. It is worth noting that previous reports describe two different crystal structures of LPP, one is orthorhombic [18] and the other is monoclinic [15].…”

Section: Introductionmentioning

confidence: 99%

Growth and characterization of l-prolinium picrate single crystal: A promising NLO crystal

Devi¹,

Lawrence²,

Babu³

et al. 2008

Journal of Crystal Growth

View full text Add to dashboard Cite

“…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: 99%

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

Umadevi

Nachimuthu

et al. 2015

Monatsh Chem

View full text Add to dashboard Cite

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

show abstract

Role of Intermolecular Hydrogen Bonding in Some Supramolecules: An AM1 Study of the Binding Energies and Hyperpolarizabilities

Cited by 26 publications

References 1 publication

Dipolar interactions and hydrogen bonding in supramolecular aggregates: understanding cooperative phenomena for 1st hyperpolarizability

Dipolar interactions and hydrogen bonding in supramolecular aggregates: understanding cooperative phenomena for 1st hyperpolarizability

Growth and characterization of l-prolinium picrate single crystal: A promising NLO crystal

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

Contact Info

Product

Resources

About