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

Molecular structure of proline.

Wesley D Allen1, Eszter Czinki, Attila G Császár

  • 1Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602-0525, USA. wdallen@ccqc.uga.edu

Chemistry (Weinheim an Der Bergstrasse, Germany)
|September 21, 2004
PubMed
Summary
This summary is machine-generated.

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

Measured active rotational-vibrational energy levels (MARVEL) analysis of high-resolution rovibrational spectra of H<sup>12</sup>C<sup>14</sup>N.

Communications chemistry·2026
Same author

Concordant Mode Approach (CMA): Vibrational Analysis of New and Upgraded Intermolecular Benchmarks for Noncovalent Bonding.

The journal of physical chemistry. A·2026
Same author

Rovibrational dynamics of the quasistructural N<sub>2</sub> dimer.

Communications chemistry·2025
Same author

ReSpecTh: Reaction kinetics, spectroscopy, and thermochemical datasets.

Scientific data·2025
Same author

Tests of the DFT Ladder for the Fulminic Acid Challenge.

Journal of the American Chemical Society·2025
Same author

The 626M24 dataset of validated transitions and empirical rovibrational energy levels of <sup>16</sup>O<sup>12</sup>C<sup>16</sup>O.

Scientific data·2025
Same journal

VOCs Adsorption and Exchange Properties in Bispidine-Based Mn(II) 1D CPs Made of Orthogonally Oriented Linear Chains.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same journal

Electrosynthesis of Glycine From Nitrate and Glyoxylic Acid Over a Bi<sub>2</sub>S<sub>3</sub> Nanosheets-Based Catalyst.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same journal

Symmetry Breaking in Achiral Porphyrins: Noncovalent Origins of Emergent Optical Activity.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same journal

Modulation of O<sub>2</sub> Affinity and Enzymatic Activity of Core‒Shell Structured Hemoglobin Nanoparticles.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same journal

Stepwise Synthesis of Tetrabenzotriazaporphyrins (TBTAPs) and Their Open 2- and 3-Ring Fragments.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same journal

Geometry-Based Neural-Network Prediction of Electron Localization Function Topology in Dense Hydrogen.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
See all related articles

Computational chemistry accurately determined proline

Area of Science:

  • Computational Chemistry
  • Molecular Spectroscopy
  • Quantum Chemistry

Background:

  • Proline is a crucial amino acid with complex molecular structures.
  • Understanding proline's conformers is essential for various chemical and biological applications.
  • Previous structural studies faced challenges in precisely defining proline's molecular framework.

Purpose of the Study:

  • To characterize the molecular structures of proline's lowest-energy conformers (Pro-I and Pro-II).
  • To refine experimental structural data using advanced computational methods.
  • To investigate anharmonic vibrational effects and zero-point contributions.

Main Methods:

  • Ab initio electronic structure computations were employed.
  • An extensive MP2/6-31G* quartic force field was calculated for Pro-I.

Related Experiment Videos

  • Experimental rotational constants of nine isotopomers were refined with ab initio constraints.

    • Main Results:

    • Ab initio constraints significantly improved the agreement between theoretical and experimental structures.
    • Zero-point vibrational (ZPV) corrections halved the root-mean-square residual of rotational constant fits.
    • A minor discrepancy was noted in the intramolecular hydrogen bond distance (r(N...H)).

    Conclusions:

    • Computational methods, particularly ab initio calculations, are vital for accurate proline structure determination.
    • The study refined the understanding of proline's Pro-I conformer, including anharmonic effects.
    • Theoretical force fields can correct and improve experimental spectroscopic data.