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Ghodrat Mahmoudi

Ghodrat Mahmoudi

Academic rank: Associate Professor
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Education: PhD.
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Faculty: 1
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Research

Title
Halogen interactions in dinuclear copper(II) 2,4-dibromophenoxyacetate – crystal structure and quantum chemical calculations
Type
JournalPaper
Keywords
HerbicideHalogen bondingAuxin-like moleculeHirshfeld surface analysisDFT calculationsNCIplot
Year
2020
Journal Journal of Molecular Structure
DOI
Researchers Barbara Mirosław ، Ghodrat Mahmoudi ، Wiesława Ferenc ، Beata Cristóvão, ، Dariusz Osypiuk, ، Jan Sarzyński, ، Halina Głuchowska, ، Antonio Franconetti ، Antonio Frontera

Abstract

A new dinuclear Cu(II) complex with an auxin-like molecule 2,4-dibromophenoxyacetic acid (1) has been synthesized and characterized as a model compound with an encapsulated metal core for considerations on coordination modes of the multidentate phenoxyacetate ligand. The role of halogen bonding in the crystal packing of 1 is discussed. The energetic features of halogen interactions C–Br···π (d(Br···π) 3.27 Å, −3.5 kcal/mol) and dipole···dipole C–Br⋯C–Br (d(Br⋯C) 3.34 Å, −2.9 kcal/mol) in crystal have been analysed using X-ray crystallography, Hirshfeld surface analysis, DFT calculations (M06-2X-D3/def2-TZVP) and NCIplot computational tool.