Structure and NLO property relationship in a novel chalcone co-crystal

Ravindra, H. J.; Chandrashekaran, K.; Harrison, William T. A.; Dharmaprakash, S. M.

doi:10.1007/s00340-008-3248-3

Cited by 76 publications

(22 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Beyond these very important applications in biological chemistry, chalcones have interesting optical properties including high extinction coefficients for absorption in the UV, and significant nonlinear optical responses [9][10][11][12][13][14][15], thus they can be regarded as promising candidates for new nonlinear optical (NLO) materials. Therefore, it is clear that understanding the nature of the main electronic transitions responsible for the absorption spectrum of chalcones is a problem of some practical interest, and a systematic theoretical investigation on absorption spectra of chalcone derivatives is helpful in the exploration of new nonlinear optical materials from chalcone.…”

Section: Introductionmentioning

confidence: 99%

An ab initio simulation of the UV/Visible spectra of substituted chalcones

et al. 2010

View full text Add to dashboard Cite

a An ab initio simulation of the UV/Visible spectra of substituted chalcones Abstract:The electronic absorption spectra of 29 phenyl-ring substituted chalcones have been investigated with the time-dependent density functional theory (TD-DFT) and polarizable continuum TD-DFT (PCM-TD-DFT). It turns out that the hybrid PBE1PBE functional with the 6-31G basis set provide reliable λ max when the solvent effects are included in the model. Comparisons with experimental values lead to a mean absolute error of 12 nm (0.136 eV). Moreover, the observed substituent effects are reproduced by calculation qualitatively. The λ max of substituted chalcone in phenyl ring A is less sensitive to substitution than that in ring B. The linear correlation of Hammett's substituent constants (σ P ) with LUMO energies is better with respect to HOMO energies. The calculation reveals that the maximum absorption band mainly results from the π→π* transition from HOMO to LUMO. The analysis of the electron density plots of frontier molecular orbitals show that most transitions should be of valence excitation nature.

show abstract

Section: Introductionmentioning

confidence: 99%

An ab initio simulation of the UV/Visible spectra of substituted chalcones

et al. 2010

View full text Add to dashboard Cite

show abstract

“…Chalcones are well-known dyes that have widely been used for decades 13,14 because of their linear and nonlinear optical properties [15][16][17][18][19][20] and their biological activity 21,22 . However, their luminescence efficiency in solution is usually limited because of the excited-state dynamics that is governed by the occurrence of numerous rotamers, which quenches the photoluminescence by opening nonradiative deactivation pathways.…”

mentioning

confidence: 99%

Tuning solid-state emission properties of pyrene-containing chalcone derivatives

et al. 2015

View full text Add to dashboard Cite

“…Electron delocalization across this enone submolecular fragment is reflected by their molecular polarizability and hyperpolarizability. Weak hydrogen-bonding interactions have been found to stabilize non-centrosymmetric packing of chalcones in the solid-state, conferring a quadratic NLO response to the resulting crystals [20][21][22].…”

Section: Accepted Manuscriptmentioning

confidence: 98%