Category: Pyrazines. Khavasi, HR; Balmohammadi, Y; Naghavi, SS in [Khavasi, Hamid Reza; Balmohammadi, Yaser] Shahid Beheshti Univ, Dept Inorgan Chem & Catalysis, Gen Campus, Tehran 1983963113, Iran; [Naghavi, S. Shahab] Shahid Beheshti Univ, GC, Dept Phys & Computat Chem, Tehran 1983963113, Iran published Phenomenal Observation of Attractive Intermolecular CHMIDLINE HORIZONTAL ELLIPSISHC Interaction in a Mercury (II) Complex: An Experimental and First-Principles Study in 2019, Cited 97. The Name is Pyrazine-2-carboxylic acid. Through research, I have a further understanding and discovery of 98-97-5.
The nature of the attractive intermolecular C-H horizontal ellipsis H-C interaction, which could affect the crystal packing and solid-state molecular structure, is yet unknown. Here, a novel mercury (II) complex including N-(2-biphenyl)pyrazine-2-carboxamide ligand, one such system, has been synthesized and characterized by a single crystal X-ray diffraction. The existence of attractive intermolecular C-HMIDLINE HORIZONTAL ELLIPSISH-C interaction (-2.64 to -9.30 kj/mol depending on computational levels) is a notable feature in the crystal packing of this complex, which is the first observation of intermolecular C-HMIDLINE HORIZONTAL ELLIPSISH-C interaction in a metal complex. From crystallographic data, this contact has a distance of 2.172 angstrom which is 9.5% shorter than the sum of the van der Waals radii of two hydrogen atoms, which is the primary condition of having intermolecular interactions. We study the nature C-H horizontal ellipsis H-C interaction in the synthesized mercury (II) complex using periodic/non-periodic density functional theory in conjunction with quantum theory of atoms in molecules, non-covalent interaction reduced density gradient method, natural bond orbital, and energy decomposition analysis tools. Our results suggest that C-HMIDLINE HORIZONTAL ELLIPSISH-C interaction has closed-shell, donor-acceptor, and van der Waals nature.
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Reference:
Patent; Chevron Research Company; US4732894; (1988); A;,
Pyrazine – Wikipedia,
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