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Resonance

Resonance

The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N-O and N=O bonds.

Lewis Structures of Molecular Compounds and Polyatomic Ions

Lewis Structures of Molecular Compounds and Polyatomic Ions

To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:

Resonance and Hybrid Structures

Resonance and Hybrid Structures

According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.

MO Theory and Covalent Bonding

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Formal Charges

Formal Charges

In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.

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Related Experiment Video

Updated: May 31, 2026

Syntheses, Crystallization, and Spectroscopic Characterization of 3,5-Lutidine N-Oxide Dehydrate

Syntheses, Crystallization, and Spectroscopic Characterization of 3,5-Lutidine N-Oxide Dehydrate

Published on: April 24, 2018

A characterization study on 2,6-dimethyl-4-nitropyridine N-oxide by density functional theory calculations.

G Yildirim¹, Y Zalaoglu, C Kirilmis

¹Abant Izzet Baysal University, Department of Physics, Bolu 14280, Turkey.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy

|July 5, 2011

Summary

This study identifies 2,6-dimethyl-4-nitropyridine N-oxide using density functional theory (DFT). DFT calculations accurately predict molecular structures and vibrational spectra, aiding in understanding chemical bonding and intermolecular interactions.

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Published on: January 25, 2020

Area of Science:

Computational Chemistry
Molecular Modeling
Quantum Chemistry

Background:

Accurate characterization of novel chemical compounds is crucial for advancing materials science and drug discovery.
Density Functional Theory (DFT) offers a powerful computational approach for predicting molecular properties.

Purpose of the Study:

To identify and characterize 2,6-dimethyl-4-nitropyridine N-oxide using theoretical calculations.
To validate the chosen DFT method by comparing theoretical results with experimental data.
To explore the electronic and structural properties relevant to the compound's reactivity and interactions.

Main Methods:

Density Functional Theory (DFT) with B3LYP/6-311G(d,p) method and basis set.
Normal coordinate analysis for vibrational spectra interpretation.
Simulation of Frontier Molecular Orbitals (FMO) and Molecular Electrostatic Potential (MEP).

Main Results:

Optimized molecular structure, vibrational frequencies, thermodynamic properties, and atomic charges were determined.
Theoretical vibrational spectra showed good agreement with experimental results.
Electronic properties including transition state and energy band gap were simulated, indicating potential for metallic bonding and intermolecular interactions.

Conclusions:

The DFT B3LYP/6-311G(d,p) level is a reliable method for studying 2,6-dimethyl-4-nitropyridine N-oxide.
The compound exhibits properties suitable for metallic bonding and intermolecular interactions.
This research provides a foundational understanding of the title compound's characteristics for future applications.