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Basicity of Heterocyclic Aromatic Amines01:25

Basicity of Heterocyclic Aromatic Amines

Heterocyclic amines, where the N atom is a part of an alicyclic system, are similar in basicity to alkylamines. Interestingly, the heterocyclic amine having a nitrogen atom as part of an aromatic ring has much less basicity than its corresponding alicyclic counterpart. For this reason, as presented in Figure 1, piperidine (pKb = 2.8) is significantly more basic than pyridine (pKb = 8.8).
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Some compounds produce hydroxide ions when dissolved by chemically reacting with water molecules. In all cases, these compounds react only partially and so are classified as weak bases. These types of compounds are also abundant in nature and important commodities in various technologies. For example, global production of the weak base ammonia is typically well over 100 metric tons annually, being widely used as an agricultural fertilizer, a raw material for chemical synthesis of other...
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The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect. According to this equation,...

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Published on: May 27, 2020

First hyperpolarizability of polymethineimine with long-range corrected functionals.

Denis Jacquemin1, Eric A Perpète, Miroslav Medved'

  • 1Laboratoire de Chimie Théorique Appliquée, Group de Chimie-Physique Théorique et Structurale, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium. denis.jacquemin@fundp.ac.be

The Journal of Chemical Physics
|May 26, 2007
PubMed
Summary

Long-range corrected density functional theory (LC-DFT) accurately predicts properties of polymehtineimine oligomers. This method improves upon traditional functionals for calculating dipole moments and hyperpolarizabilities in these systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate prediction of molecular properties is crucial for designing new materials.
  • Traditional density functional theory (DFT) methods often struggle with long-range interactions in conjugated systems.
  • Polymethineimine oligomers are model systems for studying charge transport and nonlinear optical properties.

Purpose of the Study:

  • To evaluate the performance of long-range corrected (LC) DFT functionals, including CAM-B3LYP, for calculating electronic properties of polymethineimine oligomers.
  • To compare LC-DFT results with traditional methods like Hartree-Fock (HF) and Moller-Plesset perturbation theory (MP2).
  • To assess the accuracy of these methods in predicting longitudinal dipole moments and static electronic first hyperpolarizabilities.

Main Methods:

  • Utilized long-range corrected (LC) density functional theory (DFT) and the Coulomb-attenuating model (CAM-B3LYP).
  • Calculated longitudinal dipole moments and static electronic first hyperpolarizabilities for polymethineimine oligomers of varying lengths.
  • Performed comparative calculations using Hartree-Fock (HF), Moller-Plesset perturbation theory (MP2), and conventional pure/hybrid DFT functionals.

Main Results:

  • LC-DFT significantly reduces the overestimation of dipole moments observed with HF and conventional DFT methods for longer oligomers.
  • LC-DFT methods (LC-BLYP, LC-PBE) correctly predict positive hyperpolarizabilities for medium and long oligomers, unlike HF and BLYP, PBE, B3LYP, PBE0.
  • CAM-B3LYP shows substantial improvement over B3LYP for hyperpolarizability calculations, particularly for longer chains.

Conclusions:

  • Long-range corrected DFT methods, especially CAM-B3LYP, are highly effective for accurately calculating electronic properties of polymethineimine oligomers.
  • These findings highlight the utility of LC-DFT in addressing challenges posed by long-range interactions in conjugated systems.
  • LC-DFT provides a reliable and accurate approach even for complex, 'pathological' electronic systems.