Polymorphs of Tolfenamic Acids: Stability Analysis Using Cluster Method

Table 2

Form II. (a) Without complete dimers and (b) with complete dimers. denotes cluster with complete dimers.

(a)

Molecule in cluster, n	(au)	(au)	(au)	(kcal mol^−1)
1	−1205.9611637	−1205.9611637	0.0000000	0.0000000
2	−2411.9480238	−1205.9740119	−0.0128482	−8.0623068
3	−3617.9289916	−1205.9763305	−0.0151668	−9.5172409
5	−6029.9308966	−1205.9861793	−0.0250156	−15.6973945
9	−10853.8745303	−1205.9860589	−0.0248952	−15.6218424
17	−20501.8317720	−1205.9901042	−0.0289406	−18.1602843
24	−28943.8715796	−1205.9946492	−0.0334855	−21.0122328
27	−32561.9074876	−1205.9965736	−0.0354099	−22.2198412
33	−39797.9062256	−1205.9971584	−0.0359947	−22.5867651

(b)

Molecule in cluster, n	(au)	(au)	(au)	(kcal mol^−1)
1	−1205.9611637	−1205.9611637	0.0000000	0.0000000
2	−2411.9480238	−1205.9740119	−0.0128482	−8.0623068
6	−7235.9407396	−1205.9901233	−0.0289596	−18.1722298
14	−16883.8977160	−1205.9926940	−0.0315303	−19.7853708
26	−31355.8884529	−1205.9957097	−0.0345460	−21.6777488
36	−43415.9991369	−1205.9999760	−0.0388123	−24.3548628