Synthesis, growth, and characterization of 4-OCH3-4′-nitrochalcone single crystal: A potential NLO material

Patil, P. S.; Dharmaprakash, S. M.; Fun, Hoong‐Kun; Karthikeyan, Mari Sithambaram

doi:10.1016/j.jcrysgro.2006.09.017

Cited by 76 publications

(50 citation statements)

References 26 publications

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“…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

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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.

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Section: Introductionmentioning

confidence: 99%

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

et al. 2010

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“…Cl/F(1)-C(4) 1.747 (2) 1.359(2) O(1)-C (7) 1.227 (2) 1.225(2) N(1)-C (16) 1.366 (2) 1.365(2) N(1)-C (13) 1.428 (2) 1.423(2) N(2)-C (16) 1.317 (2) 1.313(2) N(2)-C (17) 1.380 (2) 1.382(2) C(16)-N(1)-C (18) 106.15 (15) 106.48(14) C(16)-N(1)-C (13) 127.39 (15) 127.05(14) C(18)-N(1)-C (13) 126.27 (15) 126.38(15) C(16)-N(2)-C (17) 104.73 (16) 104.38(14) ring; also it is found that incorporation of halo (bromo and fluoro) groups at ortho and meta positions leads to more active compounds than that at para position. Introduction of substituents at adjacent position reduces the activity significantly even at 2,4-positions (4e, 4d, 4h).…”

Section: Bond Length 4c 4jmentioning

confidence: 99%

“…Besides, these have a wide range of applications such as in nonlinear optical [17] and electro-active fluorescent materials [18] such as fluorescent dyes [19], light-emitting diodes, LEDs, [20] and fluorescent probes [21].…”

Section: Introductionmentioning

confidence: 99%

Anti-oxidant, anti-fungal and anti-leishmanial activities of novel 3-[4-(1H-imidazol-1-yl) phenyl]prop-2-en-1-ones

Hussain

Siddiqui

Zia‐ur‐Rehman

et al. 2009

European Journal of Medicinal Chemistry

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“…Chalcone derivatives with various combinations of terminal electron donor and/or acceptor groups have been the object of a continuous interest over the past two decades, particularly in view of their large molecular hyperpolarizabilities and good crystallizability [1][2][3][4][5], which may lead to a wide range of applications in integrated optics (second harmonic generation (SHG), frequency mixing, electro-optic modulation, parametric effects, etc.) [6,7].…”

Section: Introductionmentioning

confidence: 99%

“…In previous papers [3][4][5], we reported crystal growth of new nonlinear optical chalcone derivatives: 3,4-dimethoxy-4 0 -methoxychalcone (DMMC), 4-methoxy-4 0 -nitrochalcone (MNC) and 3-bromo-4 0 -methoxychalcone (3BMC). The study of their SHG gave a first insight into tuning of the NLO behavior with terminal substitution.…”

Section: Introductionmentioning

confidence: 99%