torsjonsbarrierer

Torsjonsbarrierer, also known as rotational barriers, are energy barriers that must be overcome to allow rotation around a chemical bond. In molecular systems, bonds between atoms are not perfectly rigid and allow for some degree of rotation. However, this rotation is not entirely free. The electron clouds and the presence of bulky substituents around the bond can create repulsive forces that oppose rotation. The energy required to overcome these repulsions and achieve a different rotational conformation is known as the torsional barrier.

These barriers arise from various interactions, including steric hindrance between non-bonded atoms or groups, and electronic effects such as dipole-dipole repulsions or favorable orbital interactions. The magnitude of a torsional barrier is influenced by the type of bond (single, double, or triple), the nature of the atoms or groups attached to the bond, and the surrounding molecular environment. For instance, rotation around a double bond is significantly more restricted than around a single bond due to the pi system, resulting in a much higher torsional barrier.

Understanding torsional barriers is crucial in many areas of chemistry, including organic chemistry, physical chemistry, and biochemistry. They play a significant role in determining the preferred conformations of molecules, influencing their reactivity, spectroscopic properties, and interactions with other molecules. For example, in enzyme-substrate binding, the precise three-dimensional arrangement of a substrate, dictated by its torsional barriers, is often essential for effective catalysis. Computational chemistry methods are frequently employed to calculate and analyze torsional barriers, providing valuable insights into molecular structure and behavior.