Molecular interactions in bis(2-aminopyridinium) malonate: A crystal isostructural to bis(2-aminopyridinium) maleate crystal

作者：Chitra R^*; Choudhury R R; Thiruvenkatam Vijay; Hosur M V; Row T N Guru

来源：Journal of Molecular Structure, 2012, 1010: 46-51.

DOI：10.1016/j.molstruc.2011.11.017

• 2-Aminopyridinium
• Malonic acid
• Single crystal X-ray diffraction
• Isostructurality

Crystals of a new salt in 2:1 ratio of 2-aminopyridine and malonic acid are grown by slow evaporation. These crystals of bis(2-aminopyridinium) malonate are orthorhombic and belong to the non-centrosymmetric space group, Fdd2 with parameters a = 22.0786(6), b = 23.0218(6), c = 5.5595(1)angstrom and Z=8 at 300 K. The crystals are isostructural to those of bis(2-aminopyridinium) maleate, which is a NLO material. The isostructurality index between bis(2-aminopyridinium) maleate and bis(2-aminopyridinium) malonate was also calculated. The hyperpolarizability calculated using semi empirical method MOPAC2009 showed that bis(2-aminopyridinium) malonate has slightly higher beta value compared to that of bis(2-aminopyridinium) maleate.

• 出版日期2012-2-29