MO Diagram, NF3 Lewis Structure, Molecular Geometry, Hybridization, and Polarization

The nitrogen halide compound NF3 or nitrogen trifluoride is mildly water-soluble. Colorlessness and a musty or mouldy stench are observable properties of this substance.

The molar mass of NF3 is approximately 71.002 g/mol, and its density is 3.003 kg/m3.

The fact that this chemical molecule is a greenhouse gas is one of the primary reasons why it is a vital issue. It is claimed to have a relatively strong global warming potential but a modest radiative forcing value.

In addition to being a greenhouse gas and contributing to global climate change, NF3 has other applications. It is utilised in the production of chemical fluoride lasers and the removal of silicon-based compounds during the fabrication of semiconductors. Additionally, nitrogen trifluoride is found in high-energy fuels.

NF3 is a poisonous, non-combustible gas that can be hazardous if inhaled. It may result in a condition known as methemoglobinemia.

Lewis Structure NF3

Nitrogen trifluoride is a molecule composed of one nitrogen atom and three fluorine atoms.

In Lewis Structure, a good graphical depiction of a molecule is sought in order to visualise the chemical bonding occuring within the molecule’s structure.

Valence Electrons is a crucial subject that must be understood before moving forward.

Valence electrons are the electrons that reside in the outermost shell of an atomic nucleus. Valency refers to the binding or combining force or ability.

As seen in the diagram above, this is the periodic table. Nitrogen is a member of group 15 while fluorine, a halogen, is a member of group 17.

Nitrogen has 5 valence electrons while fluorine has 7.

The total number of valence electrons in a molecule of NF3 is 5 plus 7 times 3 or 26.

Nitrogen is more electropositive than fluorine, thus we shall maintain its position in the middle. This is due to the fact that electronegative atoms are typically unwilling to trade electrons. In contrast, electropositive atoms are more likely to share and aid in bond formation.

In Lewis Structure, valence electrons are represented by dot notations. Let us sketch a likely Lewis Structure for trifluoronitrogen.

The valence dot structures and a schematic of the NF3 molecule have been created.

Let’s now learn the next essential Lewis Structure concept:

Octet Rule

The main group (group 1- 17) elements tend to achieve the electrical configuration of the noble gas outermost shell.

In their valence shells, noble gases such as neon, argon, and xenon contain eight electrons. When establishing bonds within a molecule, the main group members of the same period have a propensity to attain a valency of eight.

The term for this is the octet rule.

Let us determine if the octet rule has been satisfied in our Lewis structure.

All three surrounding Fluorine atoms and the centre Nitrogen atom have achieved octet completion, as seen in the diagram of NF3 above.

The notion of Formal Charge is our final step in obtaining the appropriate structural sketch.

The formal charge is the electric charge ascribed to every given molecular atom on the assumption that electrons are always distributed equally among the constituent parts.

We compute formal charge using the following formula:

Nitrogen’s formal charge is calculated as follows: 5 – 0.5*6 – 2 = 0.

The formal charge of each fluorine atom is equal to zero.

All of the atoms within the NF3 molecule have the smallest formal charge values conceivable.

Therefore, we have created the most accurate Lewis Structure diagram possible.

If we represent single bonds with straight lines, a 2D diagram of the Nitrogen Trifluoride molecule will appear as follows:

NF3 Molecular Geometry

Molecule geometry or molecular form is a crucial notion that must be deciphered while studying the chemical bonding of any chemical composition.

Lewis Structure offers us an understanding of the sorts of internal bonds and the distribution of valence electrons within a molecule, but it can only describe a two-dimensional geometry. To comprehend the molecular form in three dimensions, we have an intriguing theory: the VSEPR theory.

VSEPR, or Valence Shell Electron Pair Repulsion, is our preferred model for predicting the molecular shape of NF3.

Electrons surrounding the nuclei of distinct molecules’ constituent atoms create a negatively charged environment. Due to the fact that these subatomic particles contain negative charges, they also exhibit a repulsive propensity that must be minimised for the sake of molecule stability.

The VSEPR theory describes the minimization of repulsive forces exerted by valence shell electrons and enables us to anticipate the ideal molecule shape.

For the NF3 molecule, we will attempt to determine its three-dimensional shape.

Remember that we will only account for the valence electrons surrounding the core nitrogen in the polyatomic halide molecule.

The nomenclature for the VSEPR model is AXnEx.

A: the centre atom, in this case Nitrogen.

X represents the atoms surrounding nitrogen, n = 3.

E represents lone pairs of the central atom, with n equal to 1.

The final resultant notation is AX3N1.

Please review the VSEPR notation chart.

According to the VSEPR chart, nitrogen trifluoride has a trigonal bipyramidal molecular geometry. VSEPR theory also allows us to anticipate electron geometry using electron groups.

The core nitrogen atom in NF3 is surrounded by four electron groups: three single bonds (three bonded pairs) and one lone pair.

The bond angle is therefore around 102.50 degrees and the electron shape is tetrahedral.

Due to fluorine’s greater electronegativity, the bond angle in NF3 is smaller than that in NH3.

NF3 Hybridization

Chemical bonding notion hybridization is connected to orbitals.

While orbits are fixed pathways of electrons around atomic nuclei, orbitals are determined by the likelihood of electron presence in any region of space.

In chemistry, when atomic orbitals combine to generate hybrid orbitals, this process is known as orbital hybridization.

There are various sorts of atomic orbitals, such as s, p, d, and f, with distinct forms.

A molecule also contains several hybrid orbitals, such as sp, sp2, sp3, sp3d, etc.

Only atomic orbitals of the same atom within the molecule can unite to generate hybridised orbitals, according to Valence Bond Theory.

Consider the electrical arrangement of the central Nitrogen atom in NF3:

N: 1s2 2s2 2p3

Four hybrid orbitals are formed when one 2s orbital and the 2px, 2py, and 2pz orbitals of p orbital combine.

Moreover, according to the concept of steric number,

Steric number = Number of atoms bound to a molecule’s central atom + Number of lone pairs of electrons attached to the central atom

The steric number equals 3 plus 1 equals 4.

The hybridization H value is four, hence the type is sp3.

NF3 Polarization

Polarity is the concept of comprehending the separation of charges within a molecule. Electronegativity describes the ability of an element to acquire or gain electrons. To appreciate polarity, we must also decipher the idea of electronegativity.

The Pauling Electronegativity chart is the initial and most important step in comprehending the polar nature of a molecule.

a chart of electronegativity

As is evident, Nitrogen and Fluorine have a substantial difference in electronegativity.

The gap between Nitrogen’s electronegativity of 3.04 and fluorine’s of 3.98 is greater than 0.4-0.5.

This signifies that electrical charges will be separated. Nitrogen will be partially positively charged (+), while fluorine will be partially negatively charged (-).

Therefore, each N-F bond will have both negative and positive poles. This causes three polar connections to form within the NF3 molecule.

Currently, the polarity of the entire molecule depends not only on the type of its bonds, but also on its symmetry. There is no linear geometry in NF3.

Polarity results from the asymmetry caused by the existence of a lone pair on the central nitrogen atom.

The polar molecule NF3

You must also read the comprehensive essay on the polarity of NF3.

NF3 is considerably less polar than NH3 (since the net dipole moment is less).

NF3 Molecular Orbital (MO) Diagram

MOT or Molecular Orbital Theory is a sophisticated and intriguing way to describing the chemical bonding that occurs within a given molecular structure.

In MOT, we examine not only the fusion of AOs (atomic orbitals) of the same atom with same energies, but also the orbitals of the entire molecule.

Here, the valence electrons of all atoms inside the molecule can be shared. They combine to produce MOs or molecular orbitals, and a MO diagram illustrates the entire concept.

In molecular orbital theory, orbitals containing electrons from the inner shell are regarded as non-bonding orbitals.

Other orbitals include those for bonding and anti-bonding. Anti-bonding orbitals have a node that is perpendicular to the internuclear axis and are more energetic and less stable than bonding orbitals. In nature, bonding orbitals are more stable.

N: 1s2 2s2 2p3

F: 1s2 2s2 2p5

Here, the nonbonding orbitals are the 1s2 orbitals of the four atoms.

Attached for reference is the MO diagram of another halide molecule, BF3.


This article describes the nature of the chemical bonds within a molecule of nitrogen trifluoride. The Lewis Structure, VSEPR theory, Hybridization, Polarity, and MOT diagram have been explained in depth.

Happy learning!

Read more: Is Bleach a base or an acid?

Misha Khatri
Misha Khatri is an emeritus professor in the University of Notre Dame's Department of Chemistry and Biochemistry. He graduated from Northern Illinois University with a BSc in Chemistry and Mathematics and a PhD in Physical Analytical Chemistry from the University of Utah.


Please enter your comment!
Please enter your name here

Read More