Molecular Shape, Dipole Moment, and Charge-Distribution Properties of Pnictogen based Halogen compounds
Disciplines
Computational Chemistry
Abstract (300 words maximum)
The elements in group 15 of the periodic table are known as Pnictogen. The group contains nitrogen, phosphorous, arsenic, antimony, and bismuth. The first three elements (N, P, and As) of this group are very important elements and they form various halogen compounds. The aim of this study is to investigate the molecular shape, dipole moment, charge-distribution, and electronic, properties of NX3, PX3, AsX3 compounds (where X= F, Cl, Br, I). All theoretical calculations are conducted with Gaussian16 in WebMO Open Access Computational Platform. Employing Hartree-Fock theory (HF) theory and minimal STO-3G basis set, computational study is performed to calculate equilibrium geometries, dipole moment and charge-distribution. Most of the compounds adopt pyramidal shape. The highest dipole moment is detected for NBr3; however, the lowest dipole moment is observed for NF3. Interestingly, there is a sigma hole present on the Cl atom in NCl3 which showed that NCl3 may form halogen bond. The electrostatic potential maps disclose very interesting features of these compounds.
Academic department under which the project should be listed
CSM - Chemistry and Biochemistry
Primary Investigator (PI) Name
Mohammad A. Halim
Molecular Shape, Dipole Moment, and Charge-Distribution Properties of Pnictogen based Halogen compounds
The elements in group 15 of the periodic table are known as Pnictogen. The group contains nitrogen, phosphorous, arsenic, antimony, and bismuth. The first three elements (N, P, and As) of this group are very important elements and they form various halogen compounds. The aim of this study is to investigate the molecular shape, dipole moment, charge-distribution, and electronic, properties of NX3, PX3, AsX3 compounds (where X= F, Cl, Br, I). All theoretical calculations are conducted with Gaussian16 in WebMO Open Access Computational Platform. Employing Hartree-Fock theory (HF) theory and minimal STO-3G basis set, computational study is performed to calculate equilibrium geometries, dipole moment and charge-distribution. Most of the compounds adopt pyramidal shape. The highest dipole moment is detected for NBr3; however, the lowest dipole moment is observed for NF3. Interestingly, there is a sigma hole present on the Cl atom in NCl3 which showed that NCl3 may form halogen bond. The electrostatic potential maps disclose very interesting features of these compounds.