Synthesis and crystal structure of guanidinium L-monohydrogentartrate: encapsulation of an optically nonlinear octupolar cation

Abstract

Encapsulation of an optically nonlinear octupolar guanidinium cation in a host polyanionic Lmonohydrogentartrate lattice leads to a noncentrosymmetric orthorhombic P2~2121 guest-host crystalline structure with cell parameters a = 11.347 (2), b = 11.162(2), c=6.668(2) 1k with Z=4. Final R = 0.049 from 1229 independent reflections. The packing shows strong interlocking between the anionic and cationic sublattices by a multidirectional hydrogen-bonding network. The optimally oriented octupolar crystalline structure for the 222 crystal point group is defined and the corresponding reference maximal nonlinear susceptibility is compared to that of the present guanidinium crystal structure thus pointing out possible improvements via appropriate structural modifications.

Synthesis, Crystal Growth, Vibrational Spectral Analysis, Optical Thermal and Antimicrobial Properties of Guanidinium Oxalate Monohydrate Single Crystal

“…The maximum charge transfer ∆N max in the direction of the electrophile is predicted using Equation 13. Thus, while the quantity defined by Equation 13 describes the tendency of the molecule to acquire additional electronic charge from the environment, the quantity defined in Equation 12 describes the charge capacity of the molecule.…”

“…[8][9][10][11] The examination of literature data on the simple guanidinium salts shows that guanidinium 4-aminobenzoate, guanidinium perchlorate, guanidinium sulfonates, and guanidinium p-nitrophenolate, etc., exhibit nonlinear optical mechanism. [12][13][14][15] The structures of the amine oxalates show strong hydrogen bond interactions typical of non-covalent solids involving the oxalate and amine moieties. The structurally significant hydrogen bonds arise mainly from N-H .... O and O-H .... O interactions.…”

Crystal Engineering: Strategies and Architectures

“…The use of similar building blocks in crystal engineering (notably in the design of non-linear optical materials) has received widespread attention and many groups are making important contributions to our understanding of exercising precise control over interplanar distances, layer topology and other structural features that eventually determine the physical properties of these materials (Zyss, Pecaut, Levy & Masse, 1993;Watanabe, Noritake, Hirose, Okada & Kurauchi, 1993;Kadirvelraj, Umarji, Robinson, Bhattacharaya & Guru Row, 1996;Bhattacharaya, Dastidar & Guru Row, 1994;Lefur, Bagieu-Beucher, Masse, Nicoud & Levy, 1996). Although these structures contain several predictable structural features, they do not represent materials over which we can claim complete control.…”

Synthesis, Crystal Structure and Vibrational Spectral Analysis of Guanidinium Hydrogen L-aspartate Single Crystal

“…has an interesting aspect concerning the weak hydrogen bonds of N-H…O and O-H…O. [13][14][15][16] Guanidinium hydrogen L-aspartate (GULAS) is one which consists of guanidinium and aspartate ions, connected by strong N-H…O hydrogen bonds. It crystallises in the orthorohmbic structure having four molecules per unit cell, with a noncentrosymmetric space group P2 1 2 1 2 1 .…”