AI Article Synopsis
- The structure of 1,4-B4S2(NMe2)4 was analyzed using gas-phase electron diffraction and quantum chemical methods, revealing a twisted ring geometry with a dihedral angle of 75.4 degrees, comparable yet distinct from its solid-state structure.
- The study shows that the inclusion of sulfur in the ring contributes to a 40-degree twist, while the presence of NMe2 groups adds an additional twist of around 30 degrees.
- In contrast, the solid-state structure of 1,4-B4O2(OH)4 is planar, highlighting significant structural differences between compounds containing oxygen versus sulfur in the ring.
Article Abstract
The structure of 1,4-B4S2(NMe2)4 has been determined by gas-phase electron diffraction and quantum chemical calculations and is compared with the known solid-state structure. While these structures are similar, with a twisted ring geometry [the dihedral angle S-B-B-S from electron diffraction is 75.4(16) degrees], they are strikingly different to the solid-state structure of 1,4-B4O2(OH)4, which is planar. Using quantum chemical calculations, the combinations of O or S in the ring and OH or NMe2 as the substituent have been studied and it has been shown that there are two separate causes of the twisted ring. Since the calculated (and observed) structure of 1,4-B4O2(OH)4 is planar but that of 1,4-B4S2(OH)4 is twisted, it is concluded that the inclusion of sulfur in the ring twists the structure by approximately 40 degrees. By comparing the structures of 1,4-B4S2(OH)4 and 1,4-B4S2(NMe2)4 it has been determined that the twist caused by the NMe2 groups is around 30 degrees.
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