Crystal structure and vibrational analysis of novel nonlinear optical L‐histidinium tetrafluoroborate (L‐HFB) single crystals

Abstract

Single crystals of L-histidinium tetrafluoroborate (L-HFB) were grown by slow evaporation of an aqueous solution at room temperature. The crystal structure has been elucidated through single crystal X-ray crystallography. The infrared (IR) and Raman spectroscopic measurements fully confirm the X-ray crystal structure. The potential role of hydrogen bonds of the title crystal and its influence on interaction between the L-histidinium cation and tetrafluoroborate anion has been discussed in detail. The crystal is a very good second harmonic generator. Its powder SHG efficiency is calculated as d eff = 1.70 d eff (KDP).

What kind of interactions we may get moving from zwitter to “dritter” ions: C–O⋯Re(O4) and Re–O⋯Re(O4) anion⋯anion interactions make structural difference between l-histidinium perrhenate and pertechnetate

“…In l -histidinium tetrafluoroborate (YEFPUV, 38 YEFPUV01 (ref. 57)), the histidinium cation has a closed conformation in contrast to compounds described in this study. For rhenium with a histidine molecule, only coordination compounds, such as carbonyls, have been found.…”

Mixed salts of amino acids: Syntheses, crystal structure and vibrational spectra ofL-histidinium(2+) · NO3· ClO4andL-histidinium(2+) · NO3· BF4

“…As can be seen from Table 2, there are hydrogen bonds between the COOH groups and the nitrate anions in both compounds, with O Á Á Á O distances of 2.617(2) A and 2.583(2) A in (I) and (II), respectively, which are similar to the respective O Á Á Á O distance in the structure of L-His 2þ 2NO 3 À (2.621 A) [18,19]. Likewise, the bond lengths and angles in the NO 3 -and the tetrahedral anions also correspond well to the respective values of nitrate [17][18][19], perchlorate [21] and tetrafluoroborate [26] (Table 3), the nitrate, perchlorate and tetrafluoroborate anions retain their usual configurations (planar and tetrahedral). The distance N4--O1 is significantly longer (1.268(4) and 1.264(2) A) than the other two, which is probably due to the participation of the O1 atom in two hydrogen bonds (i.e.…”

“…In the region 3500-2500 cm À1 one can expect stretching [26]). Note that in all cases the conformations of the L-histidinium molecules are trans.…”