The full non-rigid group theory for TBA (tert-butyl alcohol)

Abstract

The non-rigid molecule group theory in which the dynamical symmetry operations are defined as physical operations is applied to deduce the character Table of the full non-rigid molecule group (f-NRG) of TBA. The f-NRG of this molecule is seen to be a group of order 54 which has 27 conjugacy classes.

Study of Symmetries on some Chemical Nanostructure

“…The full non-rigid group of Tert-Butyl Alcohol (TBA) denoted Tba, has been described in [21] as follows: the permutations x = (7,8,9), y = (10,11,12) and z = (13,14,15) rotate three methyl groups and the permutation and w = (7,10)(9,11)(8,12)(13,15)(2,3) (which is the reflection to plane containing the atoms 1, 4, 5, 6 and 14) are elements of G and generate the point group of the molecule, that is Tba = <x, y, z, w>, see Figure 3. With the following GAP program [14] we are able to compute all the dominant classes and integer-valued characters of the above molecule which are stored in Table 3 such that: T 1 = 1a, T 2 =3a, T 3 = 3b ∪ 3e, T 4 =3c ∪ 3g, T 5 =3d ∪ 3f, T 6 =3h, T 7 =3i, T 8 =3j, T 9 =3k ∪ 3m, T 10 =3l ∪ 3n, T 211 = 2a, T 12 = 6a ∪ 6b.…”