Computational Data on Inductive and Field Effects in Organic Molecules

1.3 GB of computational chemistry data exploring charge transmission in molecules, challenging textbook descriptions of the inductive effect. The dataset includes calculations on 1-substituted pentanes, aromatic compounds, and carboxylic acids, authored by Mark Elliott and last updated in April 2026. It supports findings that polarizability can be more important than electronegativity and reinterprets the field effect as an orbital polarization.

Use Cases

• Testing textbook models of inductive effect transmission based on calculations of 1-substituted pentanes.
• Analyzing charge redistribution in carboxylate anions relative to electronegativity trends.
• Investigating the role of molecular polarizability using data from 1-fluoropentane with applied computational charges.
• Re-evaluating the field effect as a through-orbital polarization effect rather than a through-space effect.

Strengths

• Dataset size is 1.3 GB, indicating a medium-scale collection of computational results.
• Applies multiple methods of charge analysis, with the description noting all lead to the same conclusions.
• Released under a permissive CC-BY-4.0 license, allowing for reuse and modification.

Limitations

• Row count and specific column definitions are unknown, limiting suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Data may reflect methodological bias inherent to the computational approaches used.

Provenance

Source

Mark Elliott via figshare

Collection Method

Computational chemistry calculations, likely using quantum chemical methods.

Freshness

Last updated 2026-04-16 11:22:07; freshness should be verified.