Conformation analysis of 1,4-pentadien-3-yl radicals by ab initio and DFT methods

Milan Szori, B. Viskolcz

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

1,4-Pentadien-3-yl radical is the simplest acyclic hydrocarbon radical having five conjugated pi-electrons. In this work the 1,4-pentadien-3-yl (CH2CHCH*CHCH2) is studied by different level of theoretical methods (UB3LYP, UHF and UMP2 as well) with conformation and energy aspect. All of potential energy surfaces show that three different minima can exist. According to energy calculations with B3LYP/6-31G(d), B3LYP/6-311+G(3df,2p), BH and HLYP/6-311+G(3df,3p) and G3MP2 quantum chemistry models, relative energies of the E,Z and the Z,Z structure of 1, 4-pentadien-3-yl radical with respect to the E,E structure of 1, 4-pentadien-3-yl are 10.0±0.7 and 26.9±1.9 kJ mol-1, respectively.

Original languageEnglish
Pages (from-to)153-158
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Fingerprint

Acyclic Hydrocarbons
Quantum chemistry
Potential energy surfaces
Discrete Fourier transforms
Conformations
Electrons
quantum chemistry
pi-electrons
energy
hydrocarbons
potential energy

Keywords

  • 1,4-Pentadien-3-yl radicals
  • Ab initio
  • Conformation analysis
  • Potential energy surface

ASJC Scopus subject areas

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

Cite this

Conformation analysis of 1,4-pentadien-3-yl radicals by ab initio and DFT methods. / Szori, Milan; Viskolcz, B.

In: Journal of Molecular Structure: THEOCHEM, Vol. 666-667, 29.12.2003, p. 153-158.

Research output: Contribution to journalArticle

@article{b9b5a9c1fbdc488a8c8de40216641279,
title = "Conformation analysis of 1,4-pentadien-3-yl radicals by ab initio and DFT methods",
abstract = "1,4-Pentadien-3-yl radical is the simplest acyclic hydrocarbon radical having five conjugated pi-electrons. In this work the 1,4-pentadien-3-yl (CH2CHCH*CHCH2) is studied by different level of theoretical methods (UB3LYP, UHF and UMP2 as well) with conformation and energy aspect. All of potential energy surfaces show that three different minima can exist. According to energy calculations with B3LYP/6-31G(d), B3LYP/6-311+G(3df,2p), BH and HLYP/6-311+G(3df,3p) and G3MP2 quantum chemistry models, relative energies of the E,Z and the Z,Z structure of 1, 4-pentadien-3-yl radical with respect to the E,E structure of 1, 4-pentadien-3-yl are 10.0±0.7 and 26.9±1.9 kJ mol-1, respectively.",
keywords = "1,4-Pentadien-3-yl radicals, Ab initio, Conformation analysis, Potential energy surface",
author = "Milan Szori and B. Viskolcz",
year = "2003",
month = "12",
day = "29",
doi = "10.1016/j.theochem.2003.08.025",
language = "English",
volume = "666-667",
pages = "153--158",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier BV",

}

TY - JOUR

T1 - Conformation analysis of 1,4-pentadien-3-yl radicals by ab initio and DFT methods

AU - Szori, Milan

AU - Viskolcz, B.

PY - 2003/12/29

Y1 - 2003/12/29

N2 - 1,4-Pentadien-3-yl radical is the simplest acyclic hydrocarbon radical having five conjugated pi-electrons. In this work the 1,4-pentadien-3-yl (CH2CHCH*CHCH2) is studied by different level of theoretical methods (UB3LYP, UHF and UMP2 as well) with conformation and energy aspect. All of potential energy surfaces show that three different minima can exist. According to energy calculations with B3LYP/6-31G(d), B3LYP/6-311+G(3df,2p), BH and HLYP/6-311+G(3df,3p) and G3MP2 quantum chemistry models, relative energies of the E,Z and the Z,Z structure of 1, 4-pentadien-3-yl radical with respect to the E,E structure of 1, 4-pentadien-3-yl are 10.0±0.7 and 26.9±1.9 kJ mol-1, respectively.

AB - 1,4-Pentadien-3-yl radical is the simplest acyclic hydrocarbon radical having five conjugated pi-electrons. In this work the 1,4-pentadien-3-yl (CH2CHCH*CHCH2) is studied by different level of theoretical methods (UB3LYP, UHF and UMP2 as well) with conformation and energy aspect. All of potential energy surfaces show that three different minima can exist. According to energy calculations with B3LYP/6-31G(d), B3LYP/6-311+G(3df,2p), BH and HLYP/6-311+G(3df,3p) and G3MP2 quantum chemistry models, relative energies of the E,Z and the Z,Z structure of 1, 4-pentadien-3-yl radical with respect to the E,E structure of 1, 4-pentadien-3-yl are 10.0±0.7 and 26.9±1.9 kJ mol-1, respectively.

KW - 1,4-Pentadien-3-yl radicals

KW - Ab initio

KW - Conformation analysis

KW - Potential energy surface

UR - http://www.scopus.com/inward/record.url?scp=1642533614&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=1642533614&partnerID=8YFLogxK

U2 - 10.1016/j.theochem.2003.08.025

DO - 10.1016/j.theochem.2003.08.025

M3 - Article

AN - SCOPUS:1642533614

VL - 666-667

SP - 153

EP - 158

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -