Natural Bond Orbital (NBO) Analysis

Natural Bond Orbital (NBO) analysis is a computational tool that can help chemists understand the nature of chemical bonds and the distribution of electron density in molecules. NBO analysis provides detailed information about the bonding interactions and electron delocalization in a molecule. NBO analysis can reveal the types of bonds present in a molecule, such as sigma bonds, pi bonds, and lone pairs. It can also quantify the extent of bond polarization and identify any unusual or non-classical bonding interactions. Overall, NBO analysis provides a deeper understanding of the electronic structure and bonding in molecules, allowing chemists to interpret experimental data, predict molecular properties, and guide the design of new molecules for various applications.

So if you have questions such as,

How to find NBOs?

How to calculate NBO structure in Gaussian?

How to do NBO charge transfer analysis?

How to do NBO steric analysis?

How to find NBO resonance structures in Gaussian?

How to interpret NBOs and their interaction?

What is the connection between NBO and molecular electronic structure?

How to use NBOs for electronic structure analysis?

What is the meaning of NBOs energy and occupancies in Gaussian?

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NBO analysis can determine the extent of charge transfer between different parts of a molecule. This information is important for understanding the reactivity and stability of molecules, as well as for predicting their behavior in chemical reactions. It can assess the degree of aromaticity in conjugated systems, providing insights into the stability and electronic properties of aromatic compounds.


NBO analysis can help predict the steric hindrance or strain in a molecule by analyzing the overlap of atomic orbitals. This information is useful for understanding the spatial arrangement of atoms and predicting the reactivity and conformational preferences of molecules. Also, NBO analysis can aid in the design of new molecules with specific properties or functions. By analyzing the electronic structure and bonding interactions in different molecular systems, researchers can make informed decisions about modifying or optimizing molecular structures for desired properties.

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