Synthesis, crystal structure and DFT studies of a Zinc(II) complex of 1,3-diaminopropane (Dap), [Zn(Dap)(NCS)₂][Zn(Dap)(NCS)₂]_n. The additional stabilizing role of S⋯π chalcogen bond

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• 作者：Mshari A. Alotaibi^a ; Abdulrahman I. Alharthi^a ; Wiktor Zierkiewicz^b ; Muhammad Akhtar^c ; Muhammad Nawaz Tahir^d ; Muhammad Mazhar^e ; Anvarhusein A. Isab^f ; Saeed Ahmad^a ; ^{saeed_a786@hotmail.com}
• 关键词：Zinc(II) ; 1 ; 3-Diaminopropane ; Thiocyanate ; X-ray structure ; DFT calculations
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：1133
• 期：Complete
• 页码：271-277
• 全文大小：1295 K
• 卷排序：1133

文摘

X-ray structure of [Zn(Dap)(NCS)2][Zn(Dap)(NCS)2]n (1) (Dap = 1,3-diaminopropane) is presented. Complex 1 is a combination of [Zn(Dap)(NCS)2] and polymeric [Zn(Dap)(NCS)2]n species. The DFT results support the experimental structure (1) in comparison to [Zn(Dap)(NCS)2]n (2). In addition to H-bonding, weak S⋯π chalcogen bonds play a role in stabilization of 1.