The synthesis and characterisation of halogen and nitro phenyl azide derivatives as highly energetic materials
type: CreativeWork
description: 2,4,6-tribromophenyl azide was synthesised as previously described and fully characterised using Infrared and Raman spectroscopy, elemental analysis, NMR spectroscopy (1H, 13C, 14N) and X-ray structural analysis. 2,4,6-tribromophenyl azide was recrystallised from ethanol to give pink needles which are monoclinic, with space group P21/n. The crystal packing diagram of 2,4,6-tribromophenyl azide shows that every terminal N(3) atom of the azide group has two intermolecular contacts with two bromine atoms of symetrically related molecules within the unit cell. The intermolecular distances are N(3) to Br(2)* (x – 0.5, -y-0.5, z-0.5) 3.605 Å and N(3) to Br(1)* (x + 1, y, z) 3.881 Å. These distances are both below the sum of the van der Waals radii of both atoms. The crystal packing diagram of 2,4,6-tribromophenyl azide is shown in the figure below. 2,6-diiodo-4-nitrophenyl azide was synthesised as previously described and fully characterised using Infrared and Raman spectroscopy, elemental analysis, NMR. spectroscopy (1H, 13C, 14N) and X-ray structural analysis. 2,6-diiodo-4-nitrophenyl azide was recrystallised from ethanol to give green needles which are monoclinic, with space group P21/c. There are two independent molecules in the asymmetric unit, one molecule has an ordered azide group and the other molecule has a disordered azide group. There is a most unusual intermolecular contact of 3.041 Å between O(11) and I(22) and between O(21) and I(12). This distance is well below the sum of the van der Waals radii of both atoms. The crystal packing is a chain with alternate ordered ands disordered molecules linked by this oxygen –iodine intermolecular contact (see figure below) The ab initio calculations of the vibrational frequencies for all of the halogen phenyl azides derivates were carried out at the self consistent HF level of theory using a 6-31G(d) basis set. Generally the agreement between calculated and experimentally observed (IR, Raman) frequencies is very good at…
abstract: 2,4,6-tribromophenyl azide was synthesised as previously described and fully characterised using Infrared and Raman spectroscopy, elemental analysis, NMR spectroscopy (1H, 13C, 14N) and X-ray structural analysis. 2,4,6-tribromophenyl azide was recrystallised from ethanol to give pink needles which are monoclinic, with space group P21/n. The crystal packing diagram of 2,4,6-tribromophenyl azide shows that every terminal N(3) atom of the azide group has two intermolecular contacts with two bromine atoms of symetrically related molecules within the unit cell. The intermolecular distances are N(3) to Br(2)* (x – 0.5, -y-0.5, z-0.5) 3.605 Å and N(3) to Br(1)* (x + 1, y, z) 3.881 Å. These distances are both below the sum of the van der Waals radii of both atoms. The crystal packing diagram of 2,4,6-tribromophenyl azide is shown in the figure below. 2,6-diiodo-4-nitrophenyl azide was synthesised as previously described and fully characterised using Infrared and Raman spectroscopy, elemental analysis, NMR. spectroscopy (1H, 13C, 14N) and X-ray structural analysis. 2,6-diiodo-4-nitrophenyl azide was recrystallised from ethanol to give green needles which are monoclinic, with space group P21/c. There are two independent molecules in the asymmetric unit, one molecule has an ordered azide group and the other molecule has a disordered azide group. There is a most unusual intermolecular contact of 3.041 Å between O(11) and I(22) and between O(21) and I(12). This distance is well below the sum of the van der Waals radii of both atoms. The crystal packing is a chain with alternate ordered ands disordered molecules linked by this oxygen –iodine intermolecular contact (see figure below) The ab initio calculations of the vibrational frequencies for all of the halogen phenyl azides derivates were carried out at the self consistent HF level of theory using a 6-31G(d) basis set. Generally the agreement between calculated and experimentally observed (IR, Raman) frequencies is very good at…
author: Adam, David
date published: 2001-10-15
date modified: 2026-07-24T02:51:24Z
provider: Ludwig Maxmilians Universität München
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: Ludwig-Maximilians-Universität