A computational study on the formations of formamide analogues: Interesting chemistry by silicon analogues

Abstract

Current research attentions are all focussed on formamide, which is considered as a possible precursor for prebiotic chemistries and is related to origin of life research. No reports on silicon and sulphur analogues of formamide exist in literature. In this work, quantum mechanical computations (B3LYP, MP2, wB97xD and CCSD(T) methods) were carried out, to get some insights on the formations of these analogues. Comparison of the reaction path these analogues with formamide, interesting behaviours for silicon analogues, like, relative stabilities and barrier heights were observed. The reason for larger stabilities of Si-analogues and reduced barrier heights is attributed to the involvement of d-orbitals of silicon in the pseudo-hypercoordination environments along the reaction paths. Thus, the present study calls for more extensive future research works, on the less explored silicon-based chemistries. We hope this study will be useful for understanding about the astrochemistry of formamide analogues, and specifically interstellar silicon chemistry.