Synthesis, structure, spectra, magnetism, non-linear optical properties and DFT calculations of a bis(dithiolene)nickel(III) anion salt with substituted isoquinolinium. Issue 2 (1st February 2021)

• Record Type: Journal Article
• Authors: Niu, Zhi-Cheng; Xue, Min; Xiao, Yong-Xin; Chen, Lu-Si; Zeng, Yuan-Yuan; Zheng, Wen-Xu; Ni, Chun-Lin; Zhou, Jia-Rong
• Is Part Of: Inorganic and nano-metal chemistry. Volume 51:Issue 2(2021)
• Page Start: 159
• Page End: 167
• Publication Date: 2021-02-01
• Subjects: Bis(maleonitriledithiolato)nickel(III) complex -- crystal structure -- nonlinear optical properties -- spin gap transition -- DFT calculations; Inorganic compounds -- Synthesis -- Periodicals; Nanostructured materials -- Periodicals; Reactivity (Chemistry) -- Periodicals; Inorganic compounds -- Synthesis; Nanostructured materials; Reactivity (Chemistry); Periodicals; 546
• DOI: 10.1080/24701556.2020.1769665
• Languages: English
• ISSNs: 2470-1556

Abstract

Abstract: Self-assemble of the bis(maleonitriledithiolate)nickel(III) anion ([Ni(mnt)2 ] − ) and 4-cyanobenzyl isoquinolinium cation ([4CNBzIQl] + ) results into a new molecular solid, [4CNBzIQl][Ni(mnt)2 ](1). Single crystal X-ray diffraction revealed that contains segregated columns of anions and cations and the Ni(III) ions form a 1 D zigzag alternating chain through Ni···S and π···π interactions between anions. Powder XRD diffraction study confirms the crystalline nature of the title material. The UV-Vis spectral analysis was used to determine the band gap energy, and the nonlinear optical (NLO) effect of the compound was predicted using DFT. Upon the temperature is lowered, the non-uniform chain has been compressed with the change of Ni···Ni distance, and a spin gap transition around 128 K.