2
98
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4
. Summary
In this work we have calculated the geometric parameters, the
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(
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the non-Centro-symmetric space group P2 2 2 of orthorhombic
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calculations. Non-linear optical NLO behavior of the examined com-
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ˇ using the DFT//B3LYP/6-31G(d) method. The value of ˛tot for
l-histidine chloride monohydrate is predicted about twice larger
than that of l-histidinium (+1) while the increment of ˇtot is about
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.39 times than for the corresponding one of l-histidinium (+1).
This clearly indicates that in acid–base hybrid crystals, hydrogen
bonds play an important role not only in the creation of crystal
structure and its stability, but also in the enhancement of the polar-
izability ˛ and the hyperpolarizability ˇ of the crystal. The energy
gap between HOMO and LUMO of l-histidine chloride monohydrate
is lower than that of KDP, l-histidine bromide and l-histidinium
dihydrogen phosphate–phosphoric acid. In summary, l-histidine
chloride monohydrate displays large second-order NLO proper-
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