Correction: New insight into the effects of N^N ligand isomerization and methyl modification on the phosphorescence properties of Cu( i ) complexes with (1-(2-pyridyl)pyrazole/imidazole) ligands

Lu Shen; Xiao-li Ding; Teng-fei He; Xue-li Hao; Jing-fu Guo; Lu-yi Zou; Ai-min Ren

doi:10.1039/D2NJ90096C

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DOI: 10.1039/D2NJ90096C (Correction) New J. Chem., 2022, 46, 13797-13797

Correction: New insight into the effects of N^N ligand isomerization and methyl modification on the phosphorescence properties of Cu(I) complexes with (1-(2-pyridyl)pyrazole/imidazole) ligands

Lu Shen ^ab, Xiao-li Ding ^a, Teng-fei He ^a, Xue-li Hao ^a, Jing-fu Guo ^c, Lu-yi Zou ^a and Ai-min Ren *^a
^aLaboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, P. R. China. E-mail: aimin_ren@yahoo.com
^bDepartment of Science, Jilin Jianzhu University, Changchun, 130118, P. R. China
^cSchool of Physics, Northeast Normal University, Changchun, 130024, P. R. China

Received 30th June 2022 , Accepted 30th June 2022

First published on 6th July 2022

Abstract

Correction for ‘New insight into the effects of N^N ligand isomerization and methyl modification on the phosphorescence properties of Cu(I) complexes with (1-(2-pyridyl)pyrazole/imidazole) ligands’ by Lu Shen et al., New J. Chem., 2018, 42, 3660–3670, https://doi.org/10.1039/C7NJ04879C.

The authors regret that some of the data in Tables 7 and 8 in the main manuscript were incorrect. The corrected versions of Tables 7 and 8 are shown below. In Section 3.6.2 of the original article, the k^d_nr values calculated using eqn (4) were underestimated with respect to the experimental findings; therefore, the subsequent discussions focus on the k^e_nr values which were calculated using eqn (5). The corrected values for ΔE display the same trend as in the original article so the discussion of the relationship between the k_nr and the ΔE is still accurate in the original article and the overall conclusions of the article remain unchanged.

Table 7 Values of Huang–Rhys factors of the lf and hf modes, λ_M, and k_nr obtained at their respective optimized T₁ geometries

	S _M (cm⁻¹)	S _S (cm⁻¹)	λ _M (cm⁻¹)	〈S₀\|H_SOC\|T₁〉 (cm^-1)	k ^d_nr (×10³ s⁻¹)	k ^e_nr (×10³ s⁻¹)	k ^exp._nr (×10³ s⁻¹)
Note:a Measured in CH₂Cl₂ in ref. 19.b Measured in PYD2 film in ref. 34.c Measured in crystalline powder in ref. 19. k^d_nr was calculated using eqn (4). k^e_nr was calculated by using eqn (5).
py-pop	2.68	54.38	3592	42.49	5.98	160	612^a/27.5^c
py-ch3	3.00	36.19	4046	25.20	6.57	75	46^a
py-meta	1.08	125.48	1547	48.84	29.6	104
py-para	0.95	160.65	1386	53.79	246	735
cu-pyim	2.23	6.81	3296	36.38	93.8	713	48.3^b

Table 8 Calculated reorganization energy, RMSD (root-mean-square deviation), Huang–Rhys factor and ΔE

	py-pop	py-ch3	py-meta	py-para	cu-pyim
λ/cm⁻¹	9060	8219	9498	11210	4305
RMSD/Å	0.720	0.282	0.800	0.774	0.128
Huang–Rhys factor(S)	57.02	39.23	126.53	161.67	9.05
ΔE/cm⁻¹	26221	26540	22883	22796	21614

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

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