Synthesis, physicochemical, XRD/HSA-interactions, heteromeric [CH···Cl/CH···πPh] synthon, DFT, thermal and 1BNA-DNA molecular coupling of cis-Ni(S, N)2 complex using hydrazine carbodithioate schiff base

Boshaala, Ahmed; Al-Maharik, Nawaf; Qrareya, Hisham; Abrahem, Abrahem F.; Muhmoud, Iman; Kaziri, Ibtisam; Alghazeer, Rabia; Greesh, Nagi; Zarrouk, Abdelkader; Shalalin, Khalil; Warad, Ismail

doi:10.1186/s13065-025-01471-9

Table 2 Designated DFT/XRD bonds and angles lengths

From: Synthesis, physicochemical, XRD/HSA-interactions, heteromeric [CH···Cl/CH···πPh] synthon, DFT, thermal and 1BNA-DNA molecular coupling of cis-Ni(S, N)₂ complex using hydrazine carbodithioate schiff base

Bond No.	Bond type		Bond length [Å]		Angle No.	Angle type			Angle value (^o)
Bond No.	Bond type		XRD	DFT	Angle No.	Angle type			XRD	DFT
1	Ni1	S2	2.1759	2.2912	1	S2	Ni1	N2	86.02	89.35
2	Ni1	N2	1.906	1.7947	2	S2	Ni1	S2	98.44	97.78
3	Ni1	S2	2.1759	2.2911	3	S2	Ni1	N2	159.84	151.42
4	Ni1	N2	1.906	1.7947	4	N2	Ni1	S2	159.84	151.43
5	S1	C1	1.830(2)	1.9333	5	N2	Ni1	N2	96.56	97.52
6	S1	C8	1.747(2)	1.8185	6	S2	Ni1	N2	86.02	89.35
7	S2	C8	1.756(2)	1.7961	7	C1	S1	C8	100.7(9)	99.66
8	N1	N2	1.408(2)	1.4633	8	Ni1	S2	C8	92.33	88.7
9	N1	C8	1.292(2)	1.2988	9	N2	N1	C8	110.5(1)	111.7
10	N2	C9	1.300(2)	1.313	10	Ni1	N2	N1	118.2	119.34
11	C1	C2	1.502(2)	1.5018	11	Ni1	N2	C9	127.2	128.37
12	C2	C3	1.389(3)	1.402	12	N1	N2	C9	114.6(1)	112.27
13	C2	C7	1.390(3)	1.4019	13	S1	C1	C2	110.3(1)	108
14	C3	C4	1.381(3)	1.3949	14	C1	C2	C3	120.7(2)	120.45
15	C4	C5	1.379(4)	1.3973	15	C1	C2	C7	120.3(2)	120.6
16	C5	C6	1.377(4)	1.397	16	C3	C2	C7	119.0(2)	118.95
17	C6	C7	1.391(3)	1.3953	17	C2	C3	C4	120.6(2)	120.59
18	C9	C10	1.497(3)	1.5078	18	C3	C4	C5	120.0(2)	120.06
19	C9	C11	1.483(2)	1.4743	19	C4	C5	C6	120.3(2)	119.77
20	C11	C12	1.393(2)	1.4055	20	C5	C6	C7	120.0(2)	120.1
21	C11	C16	1.394(2)	1.4076	21	C2	C7	C6	120.2(2)	120.54
22	C12	C13	1.388(2)	1.394	22	S1	C8	S2	116.1(1)	116.04
23	C13	C14	1.387(3)	1.3961	23	S1	C8	N1	119.0(1)	118.08
24	C14	C15	1.382(3)	1.3998	24	S2	C8	N1	124.8(1)	125.89
25	C15	C16	1.385(3)	1.393	25	N2	C9	C10	122.3(2)	120.73
26	S1	C1	1.830(2)	1.9333	26	N2	C9	C11	118.8(2)	119.94
27	S1	C8	1.747(2)	1.8186	27	C10	C9	C11	118.9(2)	119.2
28	S2	C8	1.756(2)	1.7961	28	C9	C11	C12	119.9(2)	119.83
29	N1	N2	1.408(2)	1.4633	29	C9	C11	C16	120.6(2)	121.09
30	N1	C8	1.292(2)	1.2987	30	C12	C11	C16	119.4(2)	119
31	N2	C9	1.300(2)	1.313	31	C11	C12	C13	120.1(2)	120.51
32	C1	C2	1.502(2)	1.5019	32	C12	C13	C14	120.1(2)	120.1
33	C2	C3	1.389(3)	1.402	33	C13	C14	C15	120.0(2)	119.87
34	C2	C7	1.390(3)	1.4019	34	C14	C15	C16	120.4(2)	120.2
35	C3	C4	1.381(3)	1.3949	35	C11	C16	C15	120.1(2)	120.31
36	C4	C5	1.379(4)	1.3972	36	C1	S1	C8	100.7(9)	99.66
37	C5	C6	1.377(4)	1.397	37	N2	N1	C8	110.5(1)	111.7
38	C6	C7	1.391(3)	1.3954	38	N1	N2	C9	114.6(1)	112.27
39	C9	C10	1.497(3)	1.5079	39	S1	C1	C2	110.3(1)	108
40	C9	C11	1.483(2)	1.4743	40	C1	C2	C3	120.7(2)	120.45
41	C11	C12	1.393(2)	1.4055	41	C1	C2	C7	120.3(2)	120.6
42	C11	C16	1.394(2)	1.4076	42	C3	C2	C7	119.0(2)	118.95
43	C12	C13	1.388(2)	1.394	43	C2	C3	C4	120.6(2)	120.58
44	C13	C14	1.387(3)	1.3961	44	C3	C4	C5	120.0(2)	120.06
45	C14	C15	1.382(3)	1.3998	45	C4	C5	C6	120.3(2)	119.77
46	C15	C16	1.385(3)	1.393	46	C5	C6	C7	120.0(2)	120.1

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