Theoretical studies on vibrational spectra and nonlinear optical property of l-arginine phosphate monohydrate crystal

Effect of L-arginine-phosphate doping on structural, optical and strength properties of KDP single crystal

“…In our opinion, the presence of intense absorption bands in the UV region of the spectrum of KDP:LAP crystal observed for both growth sectors {101} and {100} is related with the entering of the amino acid molecules into the matrix. It is confirmed by the fact that the observed position of the absorption maxima coincides with that of the absorption bands in the UV region of the spectrum related with the electron transitions in L-arginine molecule in the aqueous solution from the carboxyl group to the carbon chain [4]. The chemical analysis of KDP crystals grown in the presence of LAP with the concentrations 0.2…4.4 wt.% showed that the coefficient of incorporation of LAP molecules into the crystal in both sectors of growth is 0.01…0.017.…”

“…For instance, L-arginine phosphate (LAP), a typical NLO semi-organic crystal, combines the advantages of both inorganic NLO crystals, e.g., high optical damage threshold, and of organic NLO crystals, such as considerable optical nonlinearity [3]. LAP belonging to KDP family crystals consists of alternating layers of the inorganic dihydrogen phosphate anionic groups, water molecules and the organic L-arginine molecules [(H 2 N) CNH(CH 2 ) 3 CH(NH 3 )COO] + , held together by plentiful hydrogen bonds [4]. The organic L-arginine molecule, the inorganic dihydrogen phosphate anionic group and the water molecules are all attributed to the NLO response of the crystal, but the major contribution is made by intrinsic optical nonlinearity of organic Larginine molecule and inorganic dihydrogen phosphate group [4].…”

FTIR, FT-Raman, UV–Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers

“…This is because the system increases charge transfer through p-electron delocalization [80][81][82]. DFT calculations play a crucial role in designing NLO molecules and predicting their relevant properties like molecular dipole moments, polarizabilities and hyperpolarizabilities [83][84][85][86][87]. The total molecular dipole moment and mean first order hyperpolarizability of allantoin are 2.371 Debye and 1.333 Â 10 À30 esu respectively at B3LYP/6-311++G(d,p) level of theory (Table 12).…”

Structural, thermal and optical studies on 2‐naphthol crystals

“…Charge transfer analyses of the molecules depends upon optical excitation oscillator in terms of the calculated excitation oscillator strength of the particular excited n th state, excitation wavelength from ground state to particular n th excited state, difference of the dipole moment of the ground and particular n th excited state [19]. Based on the two-state approximation here we were analyzed the charge transfer mechanism of the title molecule [20]. The first static polarizability is proportional to the optical intensity and inversely proportional to the cube of transition energy.…”