Recently I am researching about PI-PI STACKING; UNCONVENTIONAL HYDROGEN-BONDS; DOT-HC INTERACTIONS; COORDINATION POLYMERS; ELECTRON-DENSITY; HALOGEN BOND; MOLECULAR TECTONICS; CRYSTAL-STRUCTURE; QUANTUM-THEORY; CHEMICAL-BOND, Saw an article supported by the . Published in WILEY-V C H VERLAG GMBH in WEINHEIM ,Authors: Khavasi, HR; Balmohammadi, Y; Naghavi, SS. The CAS is 98-97-5. Through research, I have a further understanding and discovery of Pyrazine-2-carboxylic acid. Recommanded Product: Pyrazine-2-carboxylic acid
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,
Pyrazine | C4H4N2 – PubChem