Vibrational spectral studies on charge transfer and ionic hydrogen‐bonding interactions of nonlinear optical material L‐arginine nitrate hemihydrate

Abstract

The near infrared Fourier-transform (NIR FT)-Raman and Fourier-transform infrared (FT-IR) spectroscopies supported by HF/6-31G(d) computations have been employed to derive equilibrium geometry, vibrational wavenumbers and the first hyperpolarizability of the nonlinear optical (NLO) material, L-arginine nitrate (LAN) hemihydrate. The reasonable NLO efficiency, predicted for the first time in this novel compound, has been confirmed by Kurtz-Perry powder second harmonic generation (SHG) experiments. The changes in the atomic charge distribution among different groups due to the presence of strong electronegative atoms and the shrinking of N-O bonds of nitrate anion and C-N bonds of guanidyl group have been analyzed. The splitting of the carboxylate stretching modes, blue shifting of methine vibrations and the electronic effects such as backdonation and induction on the methylene hydrogen atoms have also been examined in detail. The intense low wavenumber H-bond Raman vibrations due to electron-phonon coupling and nonbonded interactions in making the LAN molecule NLO active have been discussed based on the vibrational spectral features. The natural bond orbital (NBO) analysis and HF computations confirm the occurrence of strong intra-and intermolecular N-H· · ·O and O-H· · ·Oionic hydrogen bonding between charged species providing the noncentrosymmetric structure in the LAN crystal.

The effect of the pH on the interaction of L‐arginine with colloidal silver nanoparticles. A Raman and SERS study

“…DiCostanzo et al described the implications that the Arg–ion metal interactions have on the structure and function of proteins. Vijayakumar et al registered the Raman and infrared (IR) spectra of Arg–nitrate hemi‐hydrate, performing a complete bands assignment supported by HF/6‐31G(d) calculations. Petrosian and Sukiasyan studied crystals of Arg·HNO 3 ·0.5H 2 O and Arg·2HNO 3 by attenuated total reflectance (ATR) and Raman; a complete bands assignment for both crystals was proposed.…”

Crystal growth and DFT insight on sodium para- nitrophenolate para- nitrophenol dihydrate single crystal for NLO applications

“…Experimentally determined nonlinear refractive index (n 2 ) and nonlinear absorption coefficient (b) can be used to find the real and imaginary part of the third-order nonlinear optical susceptibility |c (3) | accordingly to the following relations [ Where ε o -maximum permittivity, c-light velocity in vacuum. The absolute value of third-order nonlinear optical susceptibility |c (3) | was given by the relation. The experimentally determined values of D T p-v , n 2 , b and |c (3) | were given in Table 5.…”

“…The imaginary part of the third-order nonlinear optical susceptibility |c (3) | was estimated using the value of the nonlinear absorption coefficient (b) which was obtained from the open aperture as shown in Fig. 14, where D T of the sample at Z ¼ 0 position.…”

Recent advances in linear and nonlinear Raman spectroscopy. Part IV

“…Anyone interested in the exact methodology used is invited to view the abstract of the paper at the Journal website or to download and read the paper in its entirety. The molecules for which vibrational analysis has been carried out through the standard methods of quantum chemistry are: 4‐chloro‐ and 4‐bromophenylboronic acid,276 4‐( N , N ‐dimethylamino)‐ N ‐methyl‐4′‐toluene sulfonate,277 C 7 H 15 CONH 2 ‐ valpromide,278 L ‐arginine nitrate hemihydrate,279 Azure A chloride, 3‐amino‐7‐(dimethylamino) phenothiazin‐5‐ium chloride,280 8‐( n ‐butylaminophenylmethyliden)‐1,2,3,4,5,6,7‐heptathiocane which contains a CS7 ring,281 N ‐acetyl‐ L ‐Asp and N ‐acetyl‐ L ‐Glu in the solid state,282 N ‐acetyl‐ L ‐Asp‐ L ‐Glu in the solid state,283 7‐chloro‐3‐methyl‐2 H ‐1,2,4‐benzothiadiazine 1,1‐dioxide,284 strontium tartrate (C 4 H 4 O 6 Sr),285 flavonoid derivatives baicalein and naringenin,2863‐{[(4‐fluorophenyl)methylene]amino}‐2‐phenylquinazolin‐4(3 H )‐one,287 1‐benzyl‐1 H ‐imidazole,288 hydrated platinum(II), palladium(II) and cis ‐diammineplatinum(II) ions in acidic solution,289 ibuprofen‐cyclodextrin inclusion complexes,290 the anticancer drug combretastatin‐A2,291 the grossular garnet Ca 3 Al 2 Si 3 O 12 ,292 2‐fluoro‐6‐nitrotoluene,293 (CH 3 ) 3 GeBr,294 benzoic acid and 3,5‐dichloro salicylic acid,295 PCCMB 2,5 dimethyl‐1‐phenylpyrazolium‐3‐carboxylate and its isomer the CCMB 1,3‐dimethyl‐2‐phenylpyrazolium‐4 carboxylate,296 the nonpeptide antagonist irbesartan,297 3‐{[(2‐hydroxyphenyl)methylene]amino}‐2‐phenylquinazolin‐4(3 H )‐one,298 4‐chloro‐2‐(4‐bromophenylcarbamoyl)phenyl acetate,299 1,4,5‐triazanaphthalene,300 Martius yellow sodium salt monohydrate,301 1,3‐dibromo‐2,4,5,6‐tetrafluorobenzene and 1,2,3,4,5‐pentafluorobenzene,302 4‐hydroxy‐3[1‐(4‐nitrophenyl)‐3‐oxobutyl]‐2 H ‐1‐benzopyran‐2‐one, acenocoumarol sodium salt,303 N ‐(2′‐furyl)imidazole,304 N ‐hydroxyphthalimide,305 3,3,7,7‐tetrakis(difluoramino)octahydro 1,5‐dinitro‐1,5‐diazocine,306 p ‐bromonitrobenzene,307 4‐chloro‐2‐(3‐chlorophenylcarbamoyl)phenyl acetate,308 alkylamides of thiocyanoacetic acid,309 1,2‐bis(trifluorosilyl)ethane (SiF3CH2CH2SiF3),310 organomolybdenum dithiolene complexes Cp2Mo(dmit),311 methyl trifluoroacetate (CF3C(O)OCH3),312 nitrofurantoin polymorphs,313 methylcyclohexane,314 ethyl‐3‐(3, 4‐dihydroxyphenyl)‐2‐propenoate,315 anilinium sulfate,316 valpromide and some derivatives with antiepileptic activity,…”