Next Article in Journal
The Predictive Power of Different Projector-Augmented Wave Potentials for Nuclear Quadrupole Resonance
Previous Article in Journal
ZnO as a Functional Material, a Review
Previous Article in Special Issue
Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge
Open AccessArticle

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

South Ural State University (National Research University) 76, Lenin Prospect, Chelyabinsk 454080, Russia
*
Author to whom correspondence should be addressed.
Crystals 2019, 9(10), 506; https://doi.org/10.3390/cryst9100506
Received: 31 August 2019 / Revised: 19 September 2019 / Accepted: 23 September 2019 / Published: 28 September 2019
(This article belongs to the Special Issue Chemical Bonding in Crystals and Their Properties)
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. View Full-Text
Keywords: chalcogen bond; halogen bond; triiodide anion; Raman spectroscopy; thermal analysis; thiazolo[2,3-b][1,3]thiazinium salts chalcogen bond; halogen bond; triiodide anion; Raman spectroscopy; thermal analysis; thiazolo[2,3-b][1,3]thiazinium salts
Show Figures

Graphical abstract

MDPI and ACS Style

Yushina, I.; Tarasova, N.; Kim, D.; Sharutin, V.; Bartashevich, E. Noncovalent Bonds, Spectral and Thermal Properties of Substituted Thiazolo[2,3-b][1,3]thiazinium Triiodides. Crystals 2019, 9, 506.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop