کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6468887 1362329 2017 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural studies of bis(histidinato)nickel(II): Combined experimental and computational studies
ترجمه فارسی عنوان
مطالعات ساختاری نیکل بیس (هیستیدیناتو): مطالعات تجربی و محاسباتی ترکیبی
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی

A distorted octahedral nickel(II) complex, [Ni(2-amino-3-(1H-imidazol-4-yl)propanoic acid)2] (1), has been synthesized by a solvothermal method and characterized by single-crystal X-ray diffraction. Geometry optimization in the gas phase and pyridine together with Hirshfeld surface and reduced density gradient analyses reveal that this complex shows different distortions from octahedral in the gas, liquid, and solid phases. The reason seems to be because of the presence of two intramolecular NH⋯O weak interactions in the gas phase and two sets of rather strong intermolecular NH⋯O and CH⋯O interactions in the solid phase. Time-dependent density functional theory (TD-DFT) calculations suggest that these different distortions result in different electronic absorption spectra.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Comptes Rendus Chimie - Volume 20, Issue 5, May 2017, Pages 467–474