Halogen interactions in dinuclear copper(II) 2,4-dibromophenoxyacetate – crystal structure and quantum chemical calculations

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

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Intermolecular interactions in crystals of benzene and its mono- and dinitro derivatives: study from the energetic viewpoint

CrystEngComm ◽

10.1039/c8ce02099j ◽

2019 ◽

Vol 21 (18) ◽

pp. 2908-2919 ◽

Cited By ~ 2

Author(s):

Irina S. Konovalova ◽

Svitlana V. Shishkina ◽

G. Bani-Khaled ◽

Ekaterina N. Muzyka ◽

Alexander N. Boyko

Keyword(s):

Crystal Structure ◽

Structure Formation ◽

Quantum Chemical Calculations ◽

Intermolecular Interactions ◽

Quantum Chemical ◽

Weak Intermolecular Interactions ◽

Crystal Structure Formation

The weak intermolecular interactions and their role in mono- and dinitrobenzene crystal structure formation have been studied using quantum-chemical calculations.

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Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAII/CAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations

BioMed Research International ◽

10.1155/2014/389869 ◽

2014 ◽

Vol 2014 ◽

pp. 1-9 ◽

Cited By ~ 11

Author(s):

Pavel Mader ◽

Adam Pecina ◽

Petr Cígler ◽

Martin Lepšík ◽

Václav Šícha ◽

...

Keyword(s):

Crystal Structure ◽

High Resolution ◽

Carbonic Anhydrase ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Computational Analysis ◽

Structure Modeling ◽

Carbonic Anhydrases ◽

Carbonic Anhydrase Inhibitors ◽

Insight Into

Carborane-based compounds are promising lead structures for development of inhibitors of carbonic anhydrases (CAs). Here, we report structural and computational analysis applicable to structure-based design of carborane compounds with selectivity toward the cancer-specific CAIX isoenzyme. We determined the crystal structure of CAII in complex with 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane at 1.0 Å resolution and used this structure to model the 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane interactions with CAIX. A virtual glycine scan revealed the contributions of individual residues to the energy of binding of 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane to CAII and CAIX, respectively.

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