Experimental and DFT Studies on Poly[di-μ3-acesulfamato-O,O:O′;O′:O,O-di-μ-acesulfamato-O,O; N-di-μ-aqua-dicalcium(II)] Complex

Abstract

The crystal structure of the title compound, C 32 H 40 Ca 4 N 8 O 36 S 8 , was determined at 296 K. The parameters that belong to this structure are a = 12.9812(9) Å , b = 7.0377(3) Å , c = 16.3973(12) Å , b = 109.175(5) o and Z = 4. The complex crystallizes in the centrosymmetric monoclinic space group P2 1 /c and calcium(II) has eight coordination. The crystal structure indicates a two dimension coordination polymer with three intralayer hydrogen bonds. The crystal structure with at the acesulfamato ligands and Ca 2? ion is the first synthesized two-dimensional polymeric structure. The geometric parameters, which are obtained from X-ray determination, and the theoretical parameters, which are calculated by using density functional theory (B3LYP) with the 6-31G basis sets, are compared. Experimental IR, theoretical IR calculations, molecular electrostatic potential and frontier molecular orbital calculations are presented.

Structural and IR-spectroscopic characterization of cadmium and lead(II) acesulfamates

“…The observed bond lengths and angles within the acesulfamate anions in both salts agree with one another and with values reported for other divalent metal salts, namely Mg(ace) 2 • 6H 2 O [9] and Ca(ace) 2 [10], and also for the ammonium salt [7] and the M-ace (M: Na, K, Rb, Cs) isomorphic series of alkali metal salts [6,8]. Particularly, for the better refined cadmium salt, the short Ci3-Ci4 (i: 1,2) bond lengths of 1.322(6) and 1.321(5) Å confirm the formal double bond character expected for this link.…”

“…Concerning simple salts of the anion, apart of the potassium salt [1,6], well known for more than 40 years, some others (NH 4 + [7], Na + , Rb + , Cs + [8], Mg 2+ [9], Ca 2+ [10], Sr 2+ , Ba 2+ [11] and Tl + [12]) have been prepared and characterized only very recently.…”

A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods

“…The best solution for satisfying these demands is the use of photonic materials [21,22]. Because of the numerous applications associated with optoelectronics and photonics [23][24][25], such as telecommunications, optical signals, data storage [26][27][28], optical computing telecommunications [29,30] optical sensing [31,32], the formation of the new generation of NLO-materials [33,34] is significant. Scientists have suggested a few tactics to improve the molecules/compounds nonlinear optical (NLO) characteristics.…”

Crystal structure of strontium and barium acesulafame (6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide)

“…There are over 40 acesulfame structures deposited in the Cambridge Structural Database (CSD; Groom et al, 2016;Version 5.38). Of these structures, alkali metal, ammonium, and thallium salts FEQPUP (Piro et al, 2017), KMTOZD (Paulus, 1975), SUQTOP, SURCIT and SURCOZ (Piro et al, 2015), TOFPEL (Echeverría et al, 2014), OCAHUY , magnesium salt XAGVAF (Piro et al, 2016), calcium salt EXUCOR (Demirtas et al, 2012), and protonated forms WURMOM and WURMOM01 (Velaga et al, 2010)…”