Effect of C deuteration in forming isotopic polymorph of glycine silver nitrate

• Published in: Structural chemistry 2024-06, Vol.35 (3), p.853-870
• Main Authors: Chitra, R., Choudhury, R. R., Capet, Frederic, Roussel, Pascal, Bhatt, Himal
• Format: Article
• Language: English
• Subjects: Asphericity; Chemical Sciences; Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Coordination; Crystal growth; Crystal structure; Deuteration; Glycine; Hydrogen; Inorganic chemistry; Lattice vibration; Nitrates; Oxidation; Physical Chemistry; Silver nitrate; Surface analysis (chemical); Theoretical and Computational Chemistry; Valence; Zwitterions
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-023-02228-7

Glycine silver nitrate (GSN) and fully deuterated GSN (FDGSN) form two isotopic polymorphs. The effect of full deuteration brought about the isotopic polymorph of GSN. In order to study the effect of partial deuteration on isotopic polymorphs, crystals of C-deuterated GSN (CDGSN) and N-deuterated GSN (NDGSN) were grown. The crystal structure of C deuteration was similar to FDGSN forming 2-dimensional polymeric structures extended along the c -axis. In CDGSN, the silver ion is mononuclear similar to that in FDGSN with no Ag-Ag coordination. N deuteration had similar crystal structure to that of GSN. The nitrate ion, the silver ion and the zwitterionic glycine form a three-dimensional network unlike the case in CDGSN. The silver ion is binuclear with Ag-Ag coordination similar to that in GSN. In both crystal structures, the silver ion has an oxidation state of +1. The Hirshfeld surface analysis of all the above structures was carried out using the X-ray data. The globularity parameter is similar in all the structures. For the entire complex, it is observed that FDGSN and CDGSN have similar values, which are lower than that of GSN and NDSN. The asphericity for the entire complex in the case of NDGSN and GSN is close to 0 indicating the isotropic nature whereas for FDGSN and CDGSN, it is near 0.36 indicating oblate nature. NDGSN and GSN have higher Ag···O interactions compared to that of CDGSN and FDGSN. NDGSN and GSN have Ag···Ag interaction, which is totally absent in CDGSN and FDGSN. Raman measurements showed the partial deuteration of the compounds. The lattice modes of GSN and NDGSN are similar, and FDGSN and CDGSN are similar. The C deuteration changes the coordination of the silver. In FDGSN and CDGSN, Ag ion coordinates to the hydrogen which is covalently bonded to carbon of zwitterionic glycine whereas in NDGSN and GSN, this coordination of Ag ion with hydrogen is absent.