ArticleMolecules (Basel, Switzerland)2020
NBO/NRT Two-State Theory of Bond-Shift Spectral Excitation.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Study of the Gas-Phase Pyrolysis of N-Aryl-3-Oxobutanamides and the 2-Aryl Hydrazone Derivatives: A Novel Computational Approach Including DFT with Multivariant Analysis.Molecules (Basel, Switzerland) · 2026Article
- Synthesis, Characterization, DFT and Photocatalytic Studies of a New Pyrazine Cadmium(II) Tetrakis(4-methoxy-phenyl)-porphyrin Compound.Molecules (Basel, Switzerland) · 2022Article
- Analysis of Conformational Preferences in Caffeine.Molecules (Basel, Switzerland) · 2022Article
- Pauling's Conceptions of Hybridization and Resonance in Modern Quantum Chemistry.Molecules (Basel, Switzerland) · 2021Article
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Abstract
We show that natural bond orbital (NBO) and natural resonance theory (NRT) analysis methods provide both optimized Lewis-structural bonding descriptors for ground-state electronic properties as well as suitable building blocks for idealized "diabatic" two-state models of the associated spectroscopic excitations. Specifically, in the framework of single-determinant Hartree-Fock or density functional methods for a resonance-stabilized molecule or supramolecular complex, we employ NBO/NRT descriptors of the ground-state determinant to develop a qualitative picture of the associated charge-transfer excitation that dominates the valence region of the electronic spectrum. We illustrate the procedure for the elementary bond shifts of S
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