Dynamic and Static Nature of Br₄σ(4c–6e) and Se₂Br₅σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations

Table 2

QTAIM functions and QTAIM-DFA parameters for ^ABr-∗-^ASe-∗-^BBr-∗-^CBr-∗-^DBr-∗-^BSe-∗-^EBr at BCPs in 7 (C_2h), 8 (C_2h), and 2 (C₁)_obsd, together with ^ABr-∗-^ASe-∗-^BBr in 3 (C_s) and ^ABr-∗-^ASe-∗-^BBr-∗-^CBr-∗-^DBr in 4 (C_s), evaluated with MP2 BSS‐A^a).

Species (symmetry)	Interaction X-∗-Y	ρb(rc) ()	c∇^2ρb(rc)^b) (au)	Hb(rc) (au)	kb(rc)^c)	R^d) (au)	θ^e) (°)	Cij (Å mdyn^−1)	θp:CIV^f) (°)	κp:CIV^g) (au^−1)	Predicted nature
7 (C2h)	^ASe-∗-^ABr^h)	0.0423	0.0080	−0.0056	−1.258	0.0098	124.8	6.3	169.9	55	r-CS/CT-MC^i)
	^ASe-∗-^BBr^j)	0.0825	0.0043	−0.0264	−1.753	0.0267	170.7	1.2	192.2	2.2	r-CS/CT-TBP^k)
	^BBr-∗-^CBr^l)	0.0335	0.0086	−0.0022	−1.115	0.0088	104.6	9.4	145.5	102	r-CS/t-HBwc^m)
8 (C2h)	^ASe-∗-^ABr^h)	0.0492	0.0085	−0.0079	−1.318	0.0116	133.0	2.3	172.7	53	r-CS/CT-MC^i)
	^ASe-∗-^BBr^j)	0.0662	0.0075	−0.0158	−1.513	0.0175	154.6	2.2	187.7	17	r-CS/CT-TBP^k)
	^BBr-∗-^CBr^l)	0.0398	0.0092	−0.0038	−1.171	0.0100	112.5	4.2	151.5	54	r-CS/t-HBwc^m)
2 (C1)obsd^n)	^ABr-∗-^ASe	0.0219	0.0065	−0.0005	−1.039	0.0065	94.6				r-CS
	^ASe-∗-^BBr	0.0576	0.0102	−0.0113	−1.356	0.0152	137.8				r-CS
	^BBr-∗-^CBr	0.0952	0.0068	−0.0337	−1.713	0.0343	168.6				r-CS
	^CBr-∗-^DBr	0.0183	0.0062	0.0005	−0.961	0.0062	85.7				p-CS
	^DBr-∗-^BSe	0.0818	0.0063	−0.0271	−1.682	0.0278	166.9				r-CS
	^BSe-∗-^EBr	0.0753	0.0072	−0.0220	−1.604	0.0231	161.9				r-CS
3 (Cs)	^ABr-∗-^ASe	0.0737	0.0061	−0.0214	−1.636	0.0223	164.0	0.8	185.8	8.4	r-CS/CT-TBP^k)
	^ASe-∗-^BBr	0.0678	0.0069	−0.0177	−1.562	0.0189	158.7	1.0	183.0	18	r-CS/CT-TBP^k)
4 (Cs)	^ABr-∗-^ASe	0.0131	0.0042	0.0004	−0.945	0.0042	84.0	6.4	105.1	84	p-CS/t-HBnc^o)
	^ASe-∗-^BBr	0.0425	0.0088	−0.0052	−1.229	0.0103	120.6	4.6	163.2	63	r-CS/CT-MC^i)
	^BBr-∗-^CBr	0.0933	0.0059	−0.0321	−1.732	0.0326	169.6	0.9	192.1	5.6	r-CS/CT-TBP^k)

^a)See the text for BSS. ^b)c∇²ρ_b(r_c) = H_b(r_c) − V_b(r_c)/2, where c = ћ²/8m. ^c)k_b(r_c) = V_b(r_c)/G_b(r_c). ^d)R = (x² + y²)^1/2, where (x, y) = (H_b(r_c) − V_b(r_c)/2, H_b(r_c)). ^e)θ = 90° − tan⁻¹ (y/x). ^f)θ_p = 90° − tan⁻¹ (dy/dx). ^g)κ_p = |d²y/dx²|/[1 + (dy/dx)²]^3/2. ^h)Because it has C_i symmetry, it is the same as ^BSe-∗-^EBr. ⁱ⁾The regular-CS interaction of the CT-MC nature. ^j)The same as ^BSe-∗-^DBr. ^k)The regular-CS interaction of the CT-TBP nature. ^l)The same as ^CBr-∗-^DBr. m) The pure-CS interaction of the HB nature with no covalency. ⁿ⁾See ref. [39]. ^o)The regular-CS interaction of the HB nature with no covalency.