Tinning the carbon: hydrostannanes strike back

Abstract

Carbon possesses an important ability to be in a valence of IV, which is essential to all organic chemistry and carbon-based life. In turn, Tin is usually observed in the...

On the existence of CO32− microsolvated clusters: a theoretical study

“…To explore the thermodynamic stability of the obtained [CO 3 ·(H 2 O) n ] 2− ( n = 1–9) clusters toward protonation and the subsequent dissociation process, we globally optimized various dissociated singly-charged counterparts [HCO 3 ·(H 2 O) n ] − ( n = 1–8) and [OH·(H 2 O) n ] − ( n = 1–8) using the fast Simulated Annealing Molecular Dynamics (SAMD) algorithm. 53 The SAMD approach is based on fast heating and subsequent slow cooling of the molecular species under investigation. Each temperature-step consists of (1) an initial small random displacement of atoms, (2) molecular dynamics iterations, (3) simulated annealing minimization converging energy and gradients to the next temperature.…”

Exploring the Structure and Bonding of Group 13 Homogeneous and Heterogeneous Hydrides with the X2H4 Stoichiometry: A Theoretical Investigation

“…Previously, this scheme was applied for the investigation of indium and tin hydrides. 25,34 Also, we used the adaptive natural density partitioning (AdNDP) algorithm for deciphering the chemical bonding of the GM structure and some chosen higher energy isomers.…”

“…We applied Coalescence Kick (CK) global minimum algorithm for finding global minimum (GM) structures and possible higher energy isomers of selected stoichiometries. Previously, this scheme was applied for the investigation of indium and tin hydrides. , Also, we used the adaptive natural density partitioning (AdNDP) algorithm for deciphering the chemical bonding of the GM structure and some chosen higher energy isomers.…”

Bismuth Infrared Star: Being at a Glance

“…This method is capable of providing not only Lewis's bonding elements (1c-2e lone pairs and 2c-2e "classical" bonds) but also a non-classic multi-center representation of delocalized bonds (nc-2e bonds, where n � 3), which allows to introduce the concepts of aromaticity naturally. AdNDP is effectively used to decipher the chemical bonding pattern of molecules, [24,25] solid materials, [28,29] and clusters, which is the most essential for the current work; more specifically, it was applied for describing and interpreting structure properties of Boron clusters, [30][31][32][33] Aluminum clusters, [34][35] Tin clusters, [36][37] Germanium [38][39][40] and many others. [41][42][43][44][45][46][47] This makes the approach adequate for bonding analysis of bismuth polycation clusters.…”