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Atomic Polarizations, Not Charges, Determine CH Out-of-Plane Bending Intensities of Benzene Molecules

https://doi.org/10.1021/acs.jpca.8b09141

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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ChelpG and QTAIM atomic charge and dipole models for the infrared fundamental intensities of the fluorochloromethanes

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Studies in vibrational absorption intensities

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Infrared spectroscopy and molecular structure

inferredcites →https://doi.org/10.1016/0371-1951(64)80072-2openalex-snapshot

The dipole moment of the CH bond in benzene derivatives from infrared intensities

inferredcites →https://doi.org/10.1016/j.saa.2018.07.020openalex-snapshot

FTIR and dispersive gas phase fundamental infrared intensities of the fluorochloromethanes: Comparison with QCISD/cc-pVTZ results

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Probing the Importance of Charge Flux in Force Field Modeling

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Quantum Theory of Atoms in Molecules Charge–Charge Transfer–Dipolar Polarization Classification of Infrared Intensities

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An Atomic Charge−Charge Flux−Dipole Flux Atom-in-Molecule Decomposition for Molecular Dipole-Moment Derivatives and Infrared Fundamental Intensities

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How Accessible Is Atomic Charge Information from Infrared Intensities? A QTAIM/CCFDF Interpretation

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Quantum Theory Atoms in Molecules Charge−Charge Flux−Dipole Flux Models for the Infrared Intensities of Benzene and Hexafluorobenzene

inferredcites →https://doi.org/10.1021/jp984777eopenalex-snapshot

A Simple Potential Model Criterion for the Quality of Atomic Charges

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Atomic charge transfer-counter polarization effects determine infrared CH intensities of hydrocarbons: a quantum theory of atoms in molecules model

inferredcites →https://doi.org/10.1039/c5cp04949kopenalex-snapshot

Dynamic atomic contributions to infrared intensities of fundamental bands

inferredcites →https://doi.org/10.1063/1.456965openalex-snapshot

Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. I. Theory

inferredcites →https://doi.org/10.1063/1.4818416openalex-snapshot

Infrared intensities and charge mobility in hydrogen bonded complexes

inferredcites →https://doi.org/10.1063/1.4979574openalex-snapshot

Atomic polarizations necessary for coherent infrared intensity modeling with theoretical calculations

inferredcites →https://doi.org/10.1093/oso/9780198551683.001.0001openalex-snapshot

Atoms in Molecules

inferredcites →https://doi.org/10.1098/rspa.1956.0217openalex-snapshot

Intensities in the infra-red spectrum of benzene

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Gas-Phase Databases for Quantitative Infrared Spectroscopy

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Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho

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Electronic Density Changes for Non-Equilibrium Molecular Geometries: A Charge – Charge Transfer – Dipolar Polarization Model

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On the quest for a molecular vibration whose absolute intensity is described solely by fluctuations of atomic dipoles: Can we find it?

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IR intensities for out-of-plane vibrations at planar transition state structures: The NX3 series

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Characteristic Substituent Effect Model for the Infrared Intensities of the X2CY (X = H, F, Cl, Br; Y = O, S) Molecules

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Metal complexes with Schiff base and benzimidazolylphenol ligands with tert-butyl and methoxy groups: Structural characterization and biological evaluation

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