English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Metal cyanide/isocyanide and hydrometal cyanide/isocyanide compounds are key metal-carriers in interstellar space. Lighter group 14 elements (X = C/Si/Ge) cyanides/isocyanides and hydrocyanides/hydroisocyanides have been studied theoretically and experimentally. However, no reports are available on the analogues of tin (Sn) and lead (Pb). In this work, we carried out the first theoretical study on the structures and stabilities of [X,C,N] and [H,X,C,N] (X = Sn/Pb) at the CCSD(T)/def2-QZVPP//B3LYP/def2-QZVPP level. Comparisons were made with the lower analogues (X = C/Si/Ge) concerning the structural, energetic and bonding properties. Significantly different from that of c-C 2 N, a dative-bonded valence structure of c-XCN for heavier X was revealed for the first time, which can account for the rather worse kinetic stability of cyclic [X,C,N] for heavier X = Si/Ge. A unique kind of agostic bonding was found within three isomers of [H,Pb,C,N], whereas it is absent for X = C/Si/Ge/Sn. The computed structural and spectroscopic data could aid future laboratory and astrophysical detection of the [X,C,N] and [H,X,C,N] (X = Sn/Pb) isomers.

Predicting viable isomers of [X,C,N] and [H,X,C,N] (X = Sn, Pb)