. 2022 Jun 2;13(22):5061–5067. doi: 10.1021/acs.jpclett.2c01224

Table 1. Heat Capacity Parameters of Benzophenone (BZP), 2-Bromobenzophenone (2-BrBZP), 3-Bromobenzophenone (3-BrBZP), and 4-Bromobenzophenone (4-BrBZP)^a.

sample	symmetry (stability)	T_max (K)	C_p/T³(T_max) (J mol^–1 K^–4)	C₃ (mJ mol^–1 K^–4)	C₅ (mJ mol^–1 K^–6)	Θ_D (K)
BZP	P2₁2₁2₁, Z = 4 (s)	7.1 ± 0.2	4.1	3.06 ± 0.05	0.036 ± 0.001	85
2-BrBZP	P2₁/a, Z = 4 (s)	7.6 ± 0.4	6.46	3.3 ± 0.03	0.09 ± 0.001	83
2-BrBZP	P2₁/c, Z = 4 (m)	7.2 [28]	5.11 [28]	2.7 [28]	0.068 [28]	89
3-BrBZP	Pbca, Z = 8 (s)	7.6	6.32	4.0 ± 0.03	0.07 ± 0.001	78
4-BrBZP	P2₁/c, Z = 4 (s)	6.9 ± 0.3	6.42	3.4 ± 0.03	0.11 ± 0.001	82
4-BrBZP	P1305, Z = 2 (m)	6.7 ± 0.3	6.84	3.7 ± 0.05	0.11 ± 0.001	80

Space group symmetry, number of molecules per unit cell (Z), and stable (s) or metastable (m) character of the crystalline phases. T_max is the maximum of the C_p/T³ function. Coefficients C₃ and C₅ are from eq 1. Θ_D is the Debye temperature deduced from the equation Θ_D³ = 12π⁴R/(5C₃).

Table 1. Heat Capacity Parameters of Benzophenone (BZP), 2-Bromobenzophenone (2-BrBZP), 3-Bromobenzophenone (3-BrBZP), and 4-Bromobenzophenone (4-BrBZP)a.

Table 1. Heat Capacity Parameters of Benzophenone (BZP), 2-Bromobenzophenone (2-BrBZP), 3-Bromobenzophenone (3-BrBZP), and 4-Bromobenzophenone (4-BrBZP)^a.