Issue 7, 2018

Intermolecular and very strong intramolecular C–Se⋯O/N chalcogen bonds in nitrophenyl selenocyanate crystals

Abstract

Single-crystal X-ray diffraction reveals that polymorphic ortho-nitrophenyl selenocyanate (o-NSC, crystals 1a and 1b) and monomorphic para-nitrophenyl selenocyanate (p-NSC, crystal 2) crystals are all stabilized mainly by intermolecular and very strong intramolecular C–Se⋯O/N chalcogen bonds, as well as by other different interactions. Thermogravimetric (TG) and differential scanning calorimetry thermogram (DSC) analyses show that the starting decomposition temperatures and melting points of the three crystals are different, following the order 1b > 1a > 2, which is consistent with the structural characteristics of the crystals. In addition, atoms in molecules (AIM) and natural bond orbital (NBO) analyses indicate that the total strengths of the C–Se⋯O and C–Se⋯N chalcogen bonds decrease in the order 1b > 1a > 2. This study could be significant for engineering functional crystals based on robust C–Se⋯O and C–Se⋯N chalcogen bonds, and for designing drugs containing selenium as well as understanding their interaction in biosystems.

Graphical abstract: Intermolecular and very strong intramolecular C–Se⋯O/N chalcogen bonds in nitrophenyl selenocyanate crystals

Supplementary files

Article information

Article type
Paper
Submitted
07 Dec 2017
Accepted
23 Jan 2018
First published
25 Jan 2018

Phys. Chem. Chem. Phys., 2018,20, 5227-5234

Intermolecular and very strong intramolecular C–Se⋯O/N chalcogen bonds in nitrophenyl selenocyanate crystals

H. Wang, J. Liu and W. Wang, Phys. Chem. Chem. Phys., 2018, 20, 5227 DOI: 10.1039/C7CP08215K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements