The fitting and functional analysis of a double rotor potential energy surface for the R and S enantiomers of 1-chloro-3-fluoro-isobutane

Tara A K Kehoe, Mike R. Peterson, Gregory A. Chass, B. Viskolcz, Laszlo Stacho, I. Csizmadia

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

A model compound was chosen to see whether it mimics a backbone of an amino acid residue in a peptide structure so that a model Ramachandran potential energy surface could be fitted by a mathematical function. A Fourier series of two independent variables (ψ and ψ) has been used to fit a set of grid points representing the surface. To determine the accuracy of the fitted equation vs. the generated data points three grids were examined, 24 2=576 points (15° intervals), 122=144 points (30° intervals), and 62=36 points (60° intervals). The grid points were generated for the S enantiomer and a Fourier expansion was fitted to the grid points along with a functional analysis of each fitted expansion. A series of functions were found for 15, 30, and 60° increments in order to see the lowest limit of resolution of the grid needed for a relatively accurate fit. Ab initio calculations were also carried out for the R and S enantiomer to fit a 31 term Fourier expansion where a functional analysis determined the location of the critical points from the expansions. Geometry optimizations were preformed to locate more precisely the minima. The optimized minima were then included in a new surface that was fit.

Original languageEnglish
Pages (from-to)79-87
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Fingerprint

Butanes
functional analysis
Functional analysis
Potential energy surfaces
Enantiomers
enantiomers
Fourier Analysis
butanes
rotors
Rotors
potential energy
grids
Amino Acids
Peptides
expansion
intervals
Fourier series
Amino acids
peptides
amino acids

Keywords

  • Double rotor
  • Fourier expansion
  • Functional analysis
  • Geometry optimization
  • Minimum energy conformer
  • Potential energy surface

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

The fitting and functional analysis of a double rotor potential energy surface for the R and S enantiomers of 1-chloro-3-fluoro-isobutane. / Kehoe, Tara A K; Peterson, Mike R.; Chass, Gregory A.; Viskolcz, B.; Stacho, Laszlo; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 666-667, 29.12.2003, p. 79-87.

Research output: Contribution to journalArticle

@article{9706afc61c944579931961e357ad3601,
title = "The fitting and functional analysis of a double rotor potential energy surface for the R and S enantiomers of 1-chloro-3-fluoro-isobutane",
abstract = "A model compound was chosen to see whether it mimics a backbone of an amino acid residue in a peptide structure so that a model Ramachandran potential energy surface could be fitted by a mathematical function. A Fourier series of two independent variables (ψ and ψ) has been used to fit a set of grid points representing the surface. To determine the accuracy of the fitted equation vs. the generated data points three grids were examined, 24 2=576 points (15° intervals), 122=144 points (30° intervals), and 62=36 points (60° intervals). The grid points were generated for the S enantiomer and a Fourier expansion was fitted to the grid points along with a functional analysis of each fitted expansion. A series of functions were found for 15, 30, and 60° increments in order to see the lowest limit of resolution of the grid needed for a relatively accurate fit. Ab initio calculations were also carried out for the R and S enantiomer to fit a 31 term Fourier expansion where a functional analysis determined the location of the critical points from the expansions. Geometry optimizations were preformed to locate more precisely the minima. The optimized minima were then included in a new surface that was fit.",
keywords = "Double rotor, Fourier expansion, Functional analysis, Geometry optimization, Minimum energy conformer, Potential energy surface",
author = "Kehoe, {Tara A K} and Peterson, {Mike R.} and Chass, {Gregory A.} and B. Viskolcz and Laszlo Stacho and I. Csizmadia",
year = "2003",
month = "12",
day = "29",
doi = "10.1016/j.theochem.2003.08.015",
language = "English",
volume = "666-667",
pages = "79--87",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier BV",

}

TY - JOUR

T1 - The fitting and functional analysis of a double rotor potential energy surface for the R and S enantiomers of 1-chloro-3-fluoro-isobutane

AU - Kehoe, Tara A K

AU - Peterson, Mike R.

AU - Chass, Gregory A.

AU - Viskolcz, B.

AU - Stacho, Laszlo

AU - Csizmadia, I.

PY - 2003/12/29

Y1 - 2003/12/29

N2 - A model compound was chosen to see whether it mimics a backbone of an amino acid residue in a peptide structure so that a model Ramachandran potential energy surface could be fitted by a mathematical function. A Fourier series of two independent variables (ψ and ψ) has been used to fit a set of grid points representing the surface. To determine the accuracy of the fitted equation vs. the generated data points three grids were examined, 24 2=576 points (15° intervals), 122=144 points (30° intervals), and 62=36 points (60° intervals). The grid points were generated for the S enantiomer and a Fourier expansion was fitted to the grid points along with a functional analysis of each fitted expansion. A series of functions were found for 15, 30, and 60° increments in order to see the lowest limit of resolution of the grid needed for a relatively accurate fit. Ab initio calculations were also carried out for the R and S enantiomer to fit a 31 term Fourier expansion where a functional analysis determined the location of the critical points from the expansions. Geometry optimizations were preformed to locate more precisely the minima. The optimized minima were then included in a new surface that was fit.

AB - A model compound was chosen to see whether it mimics a backbone of an amino acid residue in a peptide structure so that a model Ramachandran potential energy surface could be fitted by a mathematical function. A Fourier series of two independent variables (ψ and ψ) has been used to fit a set of grid points representing the surface. To determine the accuracy of the fitted equation vs. the generated data points three grids were examined, 24 2=576 points (15° intervals), 122=144 points (30° intervals), and 62=36 points (60° intervals). The grid points were generated for the S enantiomer and a Fourier expansion was fitted to the grid points along with a functional analysis of each fitted expansion. A series of functions were found for 15, 30, and 60° increments in order to see the lowest limit of resolution of the grid needed for a relatively accurate fit. Ab initio calculations were also carried out for the R and S enantiomer to fit a 31 term Fourier expansion where a functional analysis determined the location of the critical points from the expansions. Geometry optimizations were preformed to locate more precisely the minima. The optimized minima were then included in a new surface that was fit.

KW - Double rotor

KW - Fourier expansion

KW - Functional analysis

KW - Geometry optimization

KW - Minimum energy conformer

KW - Potential energy surface

UR - http://www.scopus.com/inward/record.url?scp=1642451869&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=1642451869&partnerID=8YFLogxK

U2 - 10.1016/j.theochem.2003.08.015

DO - 10.1016/j.theochem.2003.08.015

M3 - Article

AN - SCOPUS:1642451869

VL - 666-667

SP - 79

EP - 87

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -