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Phenomenal Observation of Attractive Intermolecular CH⋯HC Interaction in a Mercury (II) Complex: An Experimental and First‐Principles Study
Author(s) -
Khavasi Hamid Reza,
Balmohammadi Yaser,
Naghavi S. Shahab
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201901932
Subject(s) - intermolecular force , van der waals force , chemistry , hydrogen bond , density functional theory , non covalent interactions , crystallography , van der waals radius , interaction energy , crystal structure , molecule , atoms in molecules , van der waals strain , natural bond orbital , crystal (programming language) , computational chemistry , organic chemistry , computer science , programming language
Abstract The nature of the attractive intermolecular C−H…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−H⋯H−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−H⋯H−C interaction in a metal complex. From crystallographic data, this contact has a distance of 2.172 Å 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…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−H⋯H−C interaction has closed‐shell, donor‐acceptor, and van der Waals nature.