Computational study of chiral molecules with high intrinsic hyperpolarizabilities

Si, Yanling; Yang, Guochun

doi:10.1080/00268976.2011.646334

Cited by 6 publications

(3 citation statements)

References 69 publications

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“…Quantum chemistry calculations can be a useful aid in understanding relationship between molecular structure and NLO property and in prescreening molecules with large NLO response. − In general, the calculated first hyperpolarizability values are sensitive to the selected DFT functionals − and basis sets. − As far as we know, no systemically theoretical investigation has been reported to the first hyperpolarizability of the studied compounds. Recently studies show that the first hyperpolarizabilities predicted by CAM-B3LYP, M05-2X, and BH&HLYP are almost the same and are comparable with those obtained by MP2. − Although the B3LYP has widely been used, the first hyperpolarizability values for most of organic compounds were overestimated . Moreover, the 6-31+G(d) basis set has been proved to be enough for most organic compounds. − Here, four DFT functionals: B3LYP, CAM-B3LYP, M05-2X, and BH&HLYP, were used to assess the effect of DFT functionals on the first hyperpolarizability.…”

Section: Resultsmentioning

confidence: 72%

“…Recently studies show that the first hyperpolarizabilities predicted by CAM-B3LYP, M05-2X, and BH&HLYP are almost the same and are comparable with those obtained by MP2. − Although the B3LYP has widely been used, the first hyperpolarizability values for most of organic compounds were overestimated . Moreover, the 6-31+G(d) basis set has been proved to be enough for most organic compounds. − Here, four DFT functionals: B3LYP, CAM-B3LYP, M05-2X, and BH&HLYP, were used to assess the effect of DFT functionals on the first hyperpolarizability. The calculted first hyperpolarizability (β HRS ) values of the studied compounds at 6-31+G(d) level are given in Table .…”

Section: Resultsmentioning

confidence: 72%

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Nonplanar Donor–Acceptor Chiral Molecules with Large Second-Order Optical Nonlinearities: 1,1,4,4-Tetracyanobuta-1,3-diene Derivatives

Yang

2014

J. Phys. Chem. A

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We have investigated the chiroptical, linear, and second-order nonlinear optical (NLO) properties of five 1,1,4,4-tetracyanobuta-1,3-diene (TCBD) derivatives and elucidated structure-property relationships from the micromechanism. The experimental UV-vis absorption and circular dichroism (CD) spectra were well reproduced by our calculations at TDB3LYP/6-31+G* level of theory. The electron transition property and chiroptical origin have been assigned and analyzed. The results show that the studied compounds possess large molecular first hyperpolarizabilities, especially for compound 5 which has a value of 35 × 10(-30) esu, which is comparable with the measured value for highly π-delocalized phenyliminomethyl ferrocene complex and about 200 times larger than the average first hyperpolarizability of the organic urea molecule. Despite the nonplanarity of these compounds, efficient intramolecular charge transfer (CT) from electron donor to electron acceptor moieties was observed, which plays the key role in determining the NLO response. The intramolecular charge transfer cooperativity was also probed. In view of the first hyperpolarizability values, intrinsic noncentrosymmetric electronic structure, and high stability, the studied compounds have the possibility to be excellent second-order NLO materials.

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Section: Resultsmentioning

confidence: 72%

Section: Resultsmentioning

confidence: 72%

Nonplanar Donor–Acceptor Chiral Molecules with Large Second-Order Optical Nonlinearities: 1,1,4,4-Tetracyanobuta-1,3-diene Derivatives

Yang

2014

J. Phys. Chem. A

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“…In Table 3 the computed values of the dipole moment (), mean polarizability (hi), first static hyperpolarizability ( tot ) and second-order susceptibility ( 2 ð Þ ) are reported for all compounds. These quantities calculated at the level of calculation and with the basis set indicated in x2 are considered to be sufficiently accurate (Suponitsky et al, 2008;Si & Yang, 2012) and may be safely compared even in the absence of experimental data.…”

Section: Computational Resultsmentioning

confidence: 99%

Synthesis, structure and non-linear optical properties of new isostructural β-D-fructopyranose alkaline halide metal–organic frameworks: a theoretical and an experimental study

Marabello

Antoniotti

Benzi

et al. 2017

Acta Crystallogr B Struct Sci Cryst Eng Mater

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In this work four metal-organic framework isomorphs, based on fructose and alkali-earth halogenides, were investigated to better understand the effect of the size of the cation and the different polarizability of the anion on the calculated hyperpolarizability and optical susceptibility, which are correlated to non-linear optical properties. The compounds were characterized by X-ray diffraction and the first hyperpolarizability and the second-order susceptibility were obtained from theoretical calculations. Furthermore, a new method to measure the second-harmonic (SH) efficiency on a small quantity of powder at different wavelengths of excitation was optimized and an attempt was made to assess the reduction of the SH intensity for small quantities of nano-crystals, in order to ascertain the possibility of applications in biological systems. The results of this work show that both the intrinsic nature of the anion and the induced dissociation of cations and anions by fructose play a role in the second-harmonic generating properties of such compounds.

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Computational study of chiral molecules with high intrinsic hyperpolarizabilities

Cited by 6 publications

References 69 publications

Nonplanar Donor–Acceptor Chiral Molecules with Large Second-Order Optical Nonlinearities: 1,1,4,4-Tetracyanobuta-1,3-diene Derivatives

Nonplanar Donor–Acceptor Chiral Molecules with Large Second-Order Optical Nonlinearities: 1,1,4,4-Tetracyanobuta-1,3-diene Derivatives

Synthesis, structure and non-linear optical properties of new isostructural β-D-fructopyranose alkaline halide metal–organic frameworks: a theoretical and an experimental study

Theoretical study on the photophysical properties of chiral mononuclear and dinuclear zinc complexes

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