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The linear and second-order nonlinear optical susceptibilities of three ionic organic crystals, 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium tosylate (DAST), 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium 2,4,6-trimethylbenzenesulfonate (DSTMS), and 4-N,N-dimethylamino-4'-N'-phenyl-stilbazolium hexafluorophosphate (DAPSH), have been calculated by adopting a(More)
The impact of atomic charge definition for describing the crystal polarizing electric field has been assessed in view of predicting the linear and nonlinear optical susceptibilities of molecular crystals. In this approach, the chromophores are embedded in the electric field of its own point charges, which are evaluated through a self-consistent procedure(More)
In this paper it is shown that modest calculations combining first principles evaluations of the molecular properties with electrostatic interaction schemes to account for the crystal environment effects are reliable for predicting and interpreting the experimentally measured electric linear and second-order nonlinear optical susceptibilities of molecular(More)
The linear [χ((1))] and second-order nonlinear [χ((2))] optical susceptibilities of the 2-methyl-4-nitroaniline (MNA) crystal are calculated within the local field theory, which consists of first computing the molecular properties, accounting for the dressing effects of the surroundings, and then taking into account the local field effects. Several aspects(More)
The title compound, C(19)H(13)N(5)O(3), can be obtained from the corresponding α-amido-α-amino-nitrone in a reaction with biphenyl-2,2'-diamine. The amido-amidine core has distinctive geometrical parameters including: an outstandingly long Csp(2)-Csp(2) single bond of 1.5276 (13) Å and an amidine N-C-N angle of 130.55 (9)°. Intra-molecular N-H⋯O, N-H⋯N and(More)
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