کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7807108 1501651 2018 28 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT calculations, crystal structure, Hirshfeld surface analyses and antibacterial studies of a new tetrachlorocuprate salt: (C6H16N2O)[CuCl4]
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
DFT calculations, crystal structure, Hirshfeld surface analyses and antibacterial studies of a new tetrachlorocuprate salt: (C6H16N2O)[CuCl4]
چکیده انگلیسی
A novel tetrachlorocuprate salt (C6H16N2O)[CuCl4] was synthesized and its crystal structure determined by single crystal X-ray diffraction analysis. This compound crystallizes in the monoclinic space group Pn with unit cell parameters a = 7.71302(11), b = 6.33580(8), c = 13.10453(19)Å, β = 104.9526(15)°, V = 618.710(15)Å3 and one cation and one anion in the asymmetric unit. Its crystal structure consists of [CuCl4]2- anions surrounded by [C6H16N2O]2+ cations. NH⋯Cl, NH⋯O and OH⋯Cl hydrogen bonding interactions link the entities into a three-dimensional framework. Theoretical calculations at the DFT/B3LYP/LanL2DZ level of theory provided good consistency between the calculated and experimental vibrational spectra and with the observed geometries of the ions. Compared with reference drugs, the compound exhibited moderate activity against gram-negative bacteria, while it showed modest activity against fungal and the gram-positive strains, except for S. aureus.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1166, 15 August 2018, Pages 7-14
نویسندگان
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