As a rather new type of non-covalent interaction, halogen bonding is slowly being integrated into molecular modeling and the drug design process. Aromatic halogenated molecules can theoretically form halogen bonds with any electron donor. Based on quantum chemical calculations, we evaluated the interaction energies between several halobenzenes and the oxygen of N-methylacetamide, representing t...

Halogenated hydrocarbons are organic compounds consisting of C-C, C-H and C-X bonds where X is a halogen atom (F, Cl, Br, I). Carbon has a valence of four and thus requires four electrons or bonds to complete its octet in the neutral state. Hydrogen has a valence of one and thus requires a single electron or bond to complete its “duet” in the neutral state. Halogens have seven valence electrons...

MP2/6-311++G(d,p) calculations have been carried out to investigate the conformation, protonation and the hydrogen bonding interactions with water of several halogenated ethers (CH(3)OCH(2)Cl, CH(2)ClOCH(2)Cl, CH(3)OCHCl(2), CHFClOCHF(2)). The optimized geometries, ν(CH) harmonic vibrational frequencies and the SAPT decomposition of the interaction energies are studied. The interaction with one...

Host−guest interactions in porous supramolecular structures have been studied on surfaces using scanning tunneling microscopy, with anticipation of biochemical and sensor applications, but limited to cases of van der Waals interactions and hydrogen bonds. Here, we studied the intermolecular structures of 4,4′′-dibromo-p-terphenyl molecules self-caged in porous supramolecular structures with hal...

Models of non-bonded interactions are crucial in structure-based drug design. “Standard” hydrogen bonds are well modelled through traditional molecular mechanics forcefields with their treatments of electrostatics, and functional forms, often based on abundant crystal structure data, to describe their geometries. But “non-standard” interactions for example, hydrogen bonds with carbon as the don...

In the title compound, C(2)H(10)N(2) (2+)·2C(9)H(3)Br(4)O(4) (-)·CH(4)O, the N atoms of the ethane-1,2-diamine mol-ecule are protonated. The crystal structure is stabilized by N-H⋯O hydrogen bonds between the ethane-1,2-diaminium cations and 3,4,5,6-tetra-bromo-2-(methoxy-carbon-yl)bromo-benzoate anions, and by O-H⋯O and N-H⋯O hydrogen bonds between the methanol solvate and both the cation and ...

Mol-ecules of the title compound, C(13)H(10)ClN(3)O(3), form centrosymmetric dimers via inter-molecular N-H⋯N hydrogen bonds generating an R(2) (2)(8) motif. The dimers are further connected through an O⋯Cl-C halogen bond [O⋯Cl = 3.233 (1) Å and O⋯Cl-C = 167.33 (1)°] into a chain along [110]. The secondary amide group adopts a cis conformation. Weak C-H⋯N hydrogen bonds among the methyl benzoat...

Although hydrogen bonds have long been established as a highly effective intermolecular interaction for controlling the formation of self-assembled monolayers, potential utility closely related halogen has only recently emerged. The synergistic use both and provides unique, multitiered strategy toward morphology structures. However, interplay between these two interactions within monolayer syst...

The asymmetric unit of the title compound, C(18)H(11)Br(2)ClO(3), contains two crystallographically independent mol-ecules in which the dihedral angles between the naphthalene ring systems and the benzene rings are 55.64 (11) and 60.50 (11)°. In each mol-ecule, an intra-molecular O-H⋯O=C hydrogen bond generates a six-membered ring. In the crystal structure, inter-molecular C-H⋯O and C-H⋯Cl hydr...