mp2 calculations with cc-pvtz basis set were used to analyze intermolecular interactions in f3cx···yli···nccn and f3cx···nccn···liy triads (x = cl, br; y = cn, nc) which are connected via halogen and lithium bonds. those complexes with the role of liy as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kj mol-1. those complexes with simult...

The use of halogen bond is widespread in drug discovery, design, and clinical trials, but is overlooked in drug biosynthesis. Here, the role of halogen bond in the nitrilase-catalyzed synthesis of ortho-, meta-, and para-chlorophenylacetic acid was investigated. Different distributions of halogen bond induced changes of substrate binding conformation and affected substrate selectivity. By engin...

     The effects of substituents on the symmetry and the nature of halogen bonds in [N∙∙∙X∙∙∙N]+-type systems are presented for the YC5H4N∙∙∙X∙∙∙NC5H5 (Y = NO2, CN, H, CH3, OCH3, OH, NH2, X = Cl, Br, I) complexes. Some structural parameters, energy data and electronic properties were explored with...

The reaction of Fe(NCS)3 prepared in situ in MeOH with Hqsal-X (Hqsal-X = 5-X-N-quinolylsalicylaldimine) in CH2Cl2 yields the FeIII complexes, [Fe(qsal-X)2]NCS·solvent (X = F 1; X = Cl, 2, Br, 3 solvent = MeOH; X = I, solvent = 0.25CH2Cl2·0.5MeOH 4) in moderate to good yields. IR spectroscopy confirms that NCS− acts as a counteranion only and that the qsal-X ligand is bound to the FeIII centre....

stability of the π-π stacking interactions in the ben||n-substituted-coronene complexes was studied using the computational quantum chemistry methods (where ben is benzene and || denotes π-π stacking interaction, and n-substituted-coronene is coronene molecule which substituted with different number of n atoms). the results reveal simultaneous effects of structure and number of heteroatom on th...

Fused-ring electron acceptors end-capped with withdrawing groups have contributed to the ever-increasing power conversion efficiency of organic solar cells. Adding π-extensions and halogenating end are two popular strategies boost performance even further. In this work, a typical non-fullerene acceptor molecule, IDIC, is used as model system for investigating impact halogenation approach at mol...

It is known that halogen bonding is supported by so-called sigma holes on halides that interact with bases, but what are the limits of that interaction? How does the interaction depend on the group to which the halogen atom is bonded? To answer these questions, complexes of the form MH3X---Y (where M=C, Si, Ge, Sn, Pb; X= F, Cl, Br, I and Y are Lewis bases) were optimized and their energetics a...

Halogen bonding (XB) has been extensively described in the context of a variety of self-assembled supramolecular materials with specific structural properties. However, it has so far received only little recognition for its possible role in the stabilization of the interactions between small chemicals and large biomolecules. Here, we provide three examples of halogen bonding occurring between s...

The main objective of the study was to compare the effects of halogen lamp–microwave combination baking on quality of breads with other baking methods (conventional, microwave and halogen lamp baking). It was also aimed to improve the quality of microwave baked breads by using combination oven. Weight loss, specific volume, firmness and color of the breads were measured as quality parameters. H...