Noncovalent Bonds, Spectral and Thermal Properties of Substituted Thiazolo[2,3-b][1,3]thiazinium Triiodides

Abstract

The interrelation between noncovalent bonds and physicochemical properties is in the spotlight due to the practical aspects in the field of crystalline material design. Such study requires a number of similar substances in order to reveal the effect of structural features on observed properties. For this reason, we analyzed a series of three substituted thiazolo[2,3-b][1,3]thiazinium triiodides synthesized by an iodocyclization reaction. They have been characterized with the use of X-ray diffraction, Raman spectroscopy, and thermal analysis. Various types of noncovalent interactions have been considered, and an S…I chalcogen bond type has been confirmed using the electronic criterion based on the calculated electron density and electrostatic potential. The involvement of triiodide anions in the I…I halogen and S…I chalcogen bonding is reflected in the Raman spectroscopic properties of the I–I bonds: identical bond lengths demonstrate different wave numbers of symmetric triiodide vibration and different values of electron density at bond critical points. Chalcogen and halogen bonds formed by the terminal iodine atom of triiodide anion and numerous cation…cation pairwise interactions can serve as one of the reasons for increased thermal stability and retention of iodine in the melt under heating.

Antimicrobial Biomaterial on Sutures, Bandages and Face Masks with Potential for Infection Control

“…We used iodine, TCA and AV in our study to investigate the antimicrobial action against 10 selected pathogens. Iodine is a iodophor, which is most stable in form of “smart” triiodide species [ 34 , 36 , 41 , 42 , 100 , 101 , 102 , 103 , 104 ]. TCA, its derivatives and related AV bioconstituents, especially cinnamic acid, aloin, acemannan, aloe-emodin, pyrogallol, hesperidine, aloesin, 10-O-β-d-glucopyranosyl-aloenin and rhein increased biological activities due to their synergistic mechanisms [ 36 , 39 , 41 , 42 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 98 , 99 ].…”

Assembling Polyiodides and Iodobismuthates Using a Template Effect of a Cyclic Diammonium Cation and Formation of a Low-Gap Hybrid Iodobismuthate with High Thermal Stability

“…The former is observed at 115 cm –1 and is supplemented by scarcely visible overtone satellites at about 230 and 340 cm –1 . It has a slightly higher Raman shift than normally observed for the triiodide anion (110 cm –1 ), [ 48 , 49 ] but that can be explained by a slightly shorter average I–I interatomic distance (2.92 Å) compared to what is typical for the I 3 – anion (2.94 Å) [ 50 ]. The band at 132 cm –1 should be attributed to the asymmetric stretch mode, which is typically observed in the range of 130–140 cm –1 .…”

Molecular and Supramolecular Structures of Triiodides and Polyiodobismuthates of Phenylenediammonium and Its N,N-dimethyl Derivative

“…As a consequence, the highest band was observed at 111 cm −1 and was supplemented by two overtones at 218 and 331 cm −1 . This band is typical for all triiodides with an average I–I bond length of 2.92–2.94 Å, and can be ascribed to the symmetric stretching of the anion [ 27 , 28 , 29 , 30 ]. The band at 135 cm −1 should be assigned to the doubly degenerate asymmetric stretching of I 3 - [ 29 ].…”