Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Computational studies of aliphatic amine basicity.

Douglas C Caskey1, Robert Damrauer, Damian McGoff

  • 1Chemistry Department, University of Colorado at Denver, Denver, Colorado 80217-3364, USA.

The Journal of Organic Chemistry
|July 20, 2002
PubMed
Summary

Computational studies reveal how water molecules affect the structure and basicity of ammonia and methylamines. Adding water forms complex networks, explaining the anomalous basicity effect in aqueous solutions.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Correction to "Pyridine Ligand Rotation in Self-Assembled Trigonal Prisms. Evidence for Intracage Solvent Vapor Bubbles".

Journal of the American Chemical Society·2016
Same author

Computational studies of carbodiimide rings.

The Journal of organic chemistry·2014
Same author

Pyridine ligand rotation in self-assembled trigonal prisms. Evidence for intracage solvent vapor bubbles.

Journal of the American Chemical Society·2008
Same author

Coordination-driven face-directed self-assembly of trigonal prisms. Face-based conformational chirality.

Journal of the American Chemical Society·2008
Same author

Dissolving metal reduction of acetylenes: a computational study.

The Journal of organic chemistry·2006
Same author

Toward self-assembled surface-mounted prismatic altitudinal rotors. A test case: trigonal and tetragonal prisms.

The Journal of organic chemistry·2005

Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Molecular modeling

Background:

  • The basicity of amines changes significantly between the gas phase and aqueous solution.
  • Understanding solvation effects is crucial for predicting chemical properties.

Purpose of the Study:

  • To investigate the structural and energetic impact of water on ammonia and methylamine basicity.
  • To elucidate the "anomalous basicity effect" using computational methods.

Main Methods:

  • Effective Fragment Potential (EFP) method for computational simulations.
  • Analysis of structural and energetic changes upon water molecule addition.

Main Results:

  • Few water molecules induce distinct structural changes in amines and ammonium ions.

Related Experiment Videos

  • Increasing water fragments leads to complex, networked structures.
  • Observed structural and energetic effects correlate with the anomalous basicity trend.

    • Conclusions:

    • Water solvation plays a critical role in the observed basicity of ammonia and methylamines.
    • The EFP method effectively models solvation networks and their impact on chemical properties.