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Aqueous Solutions and Heats of Hydration02:42

Aqueous Solutions and Heats of Hydration

Water and other polar molecules are attracted to ions. The electrostatic attraction between an ion and a molecule with a dipole is called an ion-dipole attraction. These attractions play an important role in the dissolution of ionic compounds in water.
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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Atomic Spectroscopy: Effects of Temperature01:27

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Updated: Jun 3, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Charge and temperature effects on hydrated tryptamine cluster ions.

Amy L Nicely1, James M Lisy

  • 1Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.

The Journal of Physical Chemistry. A
|March 12, 2011
PubMed
Summary

Metal cations like sodium (Na+) and potassium (K+) stabilize high-energy tryptamine conformers, influencing their structure in gas-phase ion clusters. These findings reveal previously unobserved tryptamine conformations.

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Last Updated: Jun 3, 2026

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PCR Mutagenesis, Cloning, Expression, Fast Protein Purification Protocols and Crystallization of the Wild Type and Mutant Forms of Tryptophan Synthase
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Area of Science:

  • Physical Chemistry
  • Spectroscopy
  • Computational Chemistry

Background:

  • Tryptamine, a tryptophan derivative, exists in various conformations.
  • Previous studies have not observed specific high-energy tryptamine conformers in the neutral gas phase.
  • Understanding molecular conformation is crucial in various chemical and biological processes.

Purpose of the Study:

  • To investigate the influence of charge and temperature on tryptamine conformation.
  • To characterize previously unobserved high-energy tryptamine conformers.
  • To explore the stabilization of these conformers by metal cations.

Main Methods:

  • Infrared photodissociation spectroscopy of M(+)(tryptamine)(H2O)(0-3)Ar(0-1) cluster ions (M = Na, K).
  • Density Functional Theory (DFT) calculations to identify stable conformers and predict vibrational frequencies.
  • Analysis of experimental spectra aided by computational predictions.

Main Results:

  • Spectra demonstrate the stabilization of two high-energy tryptamine conformers (Gpy(in) and Gph(in)) by Na+ and K+ cations.
  • DFT calculations successfully identified stable conformers and their vibrational frequencies, aiding spectral interpretation.
  • Complex spectra of argonated ions suggest the presence of additional high-energy isomers formed during cluster ion generation.

Conclusions:

  • Charge plays a significant role in directing and stabilizing specific, previously unobserved, high-energy tryptamine conformations.
  • Infrared photodissociation spectroscopy combined with DFT calculations is effective for characterizing molecular conformers in ionic clusters.
  • The study provides insights into the conformational landscape of tryptamine under ionic and varying temperature conditions.