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

Substituent effects.

Pratim K Chattaraj1, Nelly González-Rivas, Myrna H Matus

  • 1División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, A.P. 55-534, México, DF 09340, México. pkc@chem.iitkgp.ernet.in

The Journal of Physical Chemistry. A
|July 13, 2006
PubMed
Summary

Substituent effects on hydroxylamine derivatives were analyzed using computational methods. Reactivity depends on inductive and resonance effects, with multiple factors influencing outcomes.

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

Fluorescent chemosensing of epinephrine by a bis-boronic molecular receptor in aqueous media: crystal structure, spectroscopic studies and visual detection.

Dalton transactions (Cambridge, England : 2003)·2025
Same author

A careful scrutiny of the aromaticity in anionic polynitrogen clusters.

Physical chemistry chemical physics : PCCP·2025
Same author

What Dictates the α-Effect in Gas-Phase S<sub>N</sub>2 Reactions? A Density Functional Theory Study.

The journal of physical chemistry. A·2025
Same author

Adsorption grand potential of OH on metal oxide surfaces.

Journal of molecular modeling·2024
Same author

Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach.

ChemistryOpen·2024
Same author

Conformational preference of dipeptide zwitterions in aqueous solvents.

Physical chemistry chemical physics : PCCP·2024

Area of Science:

  • Computational Chemistry
  • Organic Chemistry
  • Quantum Chemistry

Background:

  • Understanding substituent effects is crucial for predicting chemical reactivity.
  • Hydroxylamine derivatives exhibit diverse reactivity patterns.
  • Computational methods offer insights into electronic effects governing molecular interactions.

Purpose of the Study:

  • To analyze inductive and resonance effects of various substituents on hydroxylamine derivatives.
  • To investigate the reactivity of nitrogen and oxygen centers towards electrophiles.
  • To correlate substituent effects with conceptual Density Functional Theory (DFT) descriptors.

Main Methods:

  • Utilized B3LYP/6-311G** method for calculations.
  • Employed conceptual DFT-based descriptors.

Related Experiment Videos

  • Analyzed inductive (+/-I) and resonance (+/-M) effects.
  • Studied saturated and unsaturated hydroxylamine derivatives.

    • Main Results:

    • Descriptors accurately reflected inductive and resonance effects in most cases.
    • Substituent influence diminishes with increasing distance from the active center.
    • Reactivity is governed by a combination of electronic effects.

    Conclusions:

    • Conceptual DFT descriptors are valuable for analyzing substituent effects.
    • Multiple electronic effects must be considered for a comprehensive understanding of reactivity.
    • The interplay of inductive and resonance effects dictates the behavior of hydroxylamine derivatives.