Chemists often characterize pairwise atom interactions using “bond order,” the number of chemical bonds that form between two atoms.  Bonds of higher bond order are generally shorter and stronger than those of lower bond order.  We use computational chemistry methods with natural bond orbital (NBO) and natural resonance theory (NRT) analyses to explore bond lengths for C-C, C-N, and C-O bonds in amino acids and dipeptides.  We examine the relationship between bond length, bond order, hybridization, and Coulomb interactions using principal component analysis and multi-linear regression.  Our analysis reveals that bond length variations can be largely attributed to variations in bond order and electrostatic interactions.  Hybrid character appears to play a limited role.<br/>

Using natural bond order to understand bond length variation in molecules

2019 Spring National Meeting

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