Static second-order polarizability calculations for large molecular systems

Cardelino, Beatriz H.; Moore, Craig E.; Stickel, R. E.

doi:10.1021/j100175a043

Cited by 38 publications

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“…The HYPER program was formerly used to calculate second-order polarizabilities. 25 The details for calculating thirdorder polarizabilities will be described in a future communication.…”

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confidence: 99%

“…The values of second-order polarizabilities and valence contribution to third-order polarizabilities are average values obtained from polynomial expansions of orders 4-16. The details on the calculation of the secondorder polarizabilities using the HYPER program are given in ref 25. The errors reported in these two quantities correspond to half of the range of values obtained for these terms in the expansions of orders 4-16.…”

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Static Third-Order Polarizability Calculations for C₆₀, C₇₀, and C₈₄

1996

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Valence electron contributions to the static molecular third-order polarizabilities (γ) are calculated for C 60 , C 70 , and two stable structures of C 84 (D 2 and D 2d ). The method utilized is based on the finite-field approach coupled with semiempirical polarization calculations on all-valence electrons. An increase in the third-order polarizability contributions is observed for molecular structures with a reduction in group symmetry, in agreement with recent experimental observations for these fullerenes. This increase is attributed mainly to the appearance of aromatic structures within the molecules as well as to the increase in molecular volume.Fullerenes are the subject of intensive research by many groups on several contents. There has also been a great deal of speculation about potential uses for fullerenes and their derivatives, ranging from electrochemistry and electronics (the latter based in part on the superconducting properties of alkalidoped fullerides) to catalysis, hydrogen storage, antiviral agents, and all-optical devices. 1 Associated with the delocalized π-conjugated electrons in fullerenes, their large nonlinear optical responses have been the subject of several recent experimental studies. 1-10 A wealth of experimental data concerning the thirdorder optical nonlinearities have been accumulated for the fullerenes C 60 , C 70 , and C 84 . The two most abundant fullerenes, C 60 and C 70 , have configurations with I h and D 5h symmetries, respectively. 11-14 C 84 has been recently synthesized, 15,16 and the most stable configurations have been determined to be D 2 and D 2d . 1,17 An interesting feature discovered by the experimental study is the increase of the third-order nonlinearity from C 60 to C 70 and to C 84 . 1 With the advances in the synthesis of macroscopic quantities of fullerenes, a theoretical understanding of the dependence of the nonlinear optical responses on the molecular symmetry and electronic properties is thus of particular interest.Theoretical calculations of third-order nonlinear effects have been carried out using various semiempirical and ab initio methods. π-electron calculations on unsaturated hydrocarbon chains have been used to predict third-order effects. 19 Ab initio methods applied to molecules with more than 15 atoms are extremely computer intensive. An alternative method using allvalence electrons and a semiempirical perturbation (sum-overstates approach) has generally been applied to molecules with less than 30 atoms. 20,21 In the present work, the procedure X

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“…The HYPER program was formerly used to calculate second-order polarizabilities. 25 The details for calculating thirdorder polarizabilities will be described in a future communication.…”

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Static Third-Order Polarizability Calculations for C₆₀, C₇₀, and C₈₄

1996

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“…All these variants may possibly work, each in a certain range of derivatives. Sometimes, the results are quite satisfactory 47 , in other cases quite bad 48,49,51 , for instance particularly for benzene derivatives with polar substituents 49 which are so important in the common analysis. Various semiempirical methods were compared many times 45,46,50 53 but it is not possible to say which is generally preferable.…”

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Dipole Moments of Compounds Containing Double Bonds

Exner

2009

Patai's Chemistry of Functional Groups

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Introduction Progress in the Dipole Moment Method C  C Bonds C  N Bonds C  O Bonds C  S Bonds C  P Bonds Other Double Bonds

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“…The molecular structures of (1a)±(4b) were calculated by the AM1 semi-empirical quantum-chemical method (Dewar et al, 1985) with full geometry optimization using the GAMESS program (Schmidt et al, 1993). Calculations of average molecular hyperpolarizabilities ( in 10 À51 C m 3 V À2 ) were carried out with the ®nite ®eld approach using modi®ed MOPAC (AM1) and HYPER programs (Cardelino et al, 1991(Cardelino et al, , 1997.…”

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A combinatorial chemistry approach to new materials for non-linear optics. I. Five Schiff bases

et al. 2000

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A combinatorial chemistry approach has been used to synthesize an array of Schiff bases, five of which, namely N-[(E, 2E)-3-(4-methoxyphenyl)-2-propenylidene]-3-nitroaniline, C(16)H(14)N(2)O(3), (1a), N-[(E, 2E)-3-(4-methoxyphenyl)-2-propenylidene]-4-nitroaniline, C(16)H(14)N(2)O(3), (2a), N-(E, 2E)-3-[4-(dimethylamino)phenyl]-2-propenylidene-3-nitroaniline, C(17)H(17)N(3)O(2), (1b), N-(E, 2E)-3-[4-(dimethylamino)phenyl]-2-propenylidene-4-nitroaniline, C(17)H(17)N(3)O(2), (2b), and N-(E, 2E)-3-[4-(dimethylamino)phenyl]-2-propenylidene-2-methyl-4-nitroanil ine, C(18)H(19)N(3)O(2), (3b), have been structurally characterized. A stack structure is observed for (1a) and (1b) in the crystal phase. Experimental and calculated molecular structures are discussed for these compounds which belong to a chemical class having potential applications as non-linear optical materials.

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Static second-order polarizability calculations for large molecular systems

Cited by 38 publications

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Static Third-Order Polarizability Calculations for C₆₀, C₇₀, and C₈₄

Static Third-Order Polarizability Calculations for C₆₀, C₇₀, and C₈₄

Dipole Moments of Compounds Containing Double Bonds

A combinatorial chemistry approach to new materials for non-linear optics. I. Five Schiff bases

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Static second-order polarizability calculations for large molecular systems

Cited by 38 publications

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Static Third-Order Polarizability Calculations for C60, C70, and C84

Static Third-Order Polarizability Calculations for C60, C70, and C84

Dipole Moments of Compounds Containing Double Bonds

A combinatorial chemistry approach to new materials for non-linear optics. I. Five Schiff bases

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Product

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Static Third-Order Polarizability Calculations for C₆₀, C₇₀, and C₈₄

Static Third-Order Polarizability Calculations for C₆₀, C₇₀, and C₈₄