Open AccessSpectroscopic Properties, Magnetic Behaviours and Hirshfeld Surface Analysis of Ag[Cr(1,3-pdta)]·3H2O
Author(s) -
Sunghwan Jeon,
Shojiro Tanaka,
Takashiro Akitsu,
Keon Sang Ryo,
Jong Ha Choi
Publication year - 2020
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2020.22744
Subject(s) - chemistry , intermolecular force , crystallography , hydrogen bond , crystal (programming language) , crystal structure , spectral line , molecule , physics , organic chemistry , computer science , programming language , astronomy
The presence of various functional groups present in Ag[Cr(1,3-pdta)]·3H2O (1,3-pdta = 1,3-propanediaminetetraacetate) was confirmedby FT-IR spectral results. The electronic spectral properties and magnetic behaviours were also described. The results of our calculationsyielded the crystal field splitting and Racah parameters of Dq = 1969 cm-1, B = 594 cm-1 and C = 3250 cm-1. Hirshfeld surface analysis bythree-dimensional (3D) molecular surface contours and two-dimensional (2D) fingerprint plots were performed to visualize, explore andquantify the intermolecular interactions in the crystal lattice. Hirshfeld surface contours and 2D fingerprint maps revealed that the crystalpacking is dominated by H···O/O···H and H···H contacts. The strong hydrogen-bonding interactions are linked with O–H···O consisting thehighest fraction of 63.4% followed by these of the H···H type contributing 25.5%. Other very weak contacts of Ag···O/O···Ag, C···H/H···C,O···O, Ag···H/H···Ag and O···C/C···O are present in the title compound.