Ethynylvinylidene

Charlene L. Collins, Ching‐Han ‐H Hu, Yukio Yamaguchi, Henry F. Schaefer

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Ethynylvinylidene, an energetically low‐lying isomer of diacetylene, has been studied using ab initio molecular electronic structure theory. Geometries of diacetylene, ethynylvinylidene, and the transition state between them have been optimized using the double‐ζ plus polarization (DZP) and triple‐ζ plus double polarization function (TZ2P) basis sets with the self‐consistent field (SCF), configuration interaction with single and double excitations (CISD), coupled cluster with single and double substitutions (CCSD), and CCSD with perturbatively included connected triple substitutions [CCSD(T)] methods. At the TZ2P CCSD(T) level of theory only single point energies have been determined at the TZ2P CCSD geometries. Harmonic vibrational frequencies and infrared (IR) intensities are reported for the three stationary points at the DZP SCF, TZ2P SCF, and DZP CISD levels of theory. For ethynylvinylidene, rotational constants, dipole moments, and dipole moment components along the principal axes are also given. This isomer is found to be an extremely shallow minimum on the C4H2 potential energy surface, and the classical barrier to rearrangement (to diacetylene) is vanishingly small at the highest level of theory.

Original languageEnglish
Pages (from-to)317-321
Number of pages5
JournalIsrael Journal of Chemistry
Volume33
Issue number3
DOIs
Publication statusPublished - 1993

Fingerprint

Substitution reactions
Dipole moment
Isomers
Polarization
Molecular electronics
Potential energy surfaces
Geometry
Vibrational spectra
Molecular structure
Electronic structure
Infrared radiation

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Collins, C. L., Hu, CH. H., Yamaguchi, Y., & Schaefer, H. F. (1993). Ethynylvinylidene. Israel Journal of Chemistry, 33(3), 317-321. https://doi.org/10.1002/ijch.199300038
Collins, Charlene L. ; Hu, Ching‐Han ‐H ; Yamaguchi, Yukio ; Schaefer, Henry F. / Ethynylvinylidene. In: Israel Journal of Chemistry. 1993 ; Vol. 33, No. 3. pp. 317-321.
@article{c2644032dff2441ab6a2556688639e0a,
title = "Ethynylvinylidene",
abstract = "Ethynylvinylidene, an energetically low‐lying isomer of diacetylene, has been studied using ab initio molecular electronic structure theory. Geometries of diacetylene, ethynylvinylidene, and the transition state between them have been optimized using the double‐ζ plus polarization (DZP) and triple‐ζ plus double polarization function (TZ2P) basis sets with the self‐consistent field (SCF), configuration interaction with single and double excitations (CISD), coupled cluster with single and double substitutions (CCSD), and CCSD with perturbatively included connected triple substitutions [CCSD(T)] methods. At the TZ2P CCSD(T) level of theory only single point energies have been determined at the TZ2P CCSD geometries. Harmonic vibrational frequencies and infrared (IR) intensities are reported for the three stationary points at the DZP SCF, TZ2P SCF, and DZP CISD levels of theory. For ethynylvinylidene, rotational constants, dipole moments, and dipole moment components along the principal axes are also given. This isomer is found to be an extremely shallow minimum on the C4H2 potential energy surface, and the classical barrier to rearrangement (to diacetylene) is vanishingly small at the highest level of theory.",
author = "Collins, {Charlene L.} and Hu, {Ching‐Han ‐H} and Yukio Yamaguchi and Schaefer, {Henry F.}",
year = "1993",
doi = "10.1002/ijch.199300038",
language = "English",
volume = "33",
pages = "317--321",
journal = "Israel Journal of Chemistry",
issn = "0021-2148",
publisher = "Wiley-VCH Verlag",
number = "3",

}

Collins, CL, Hu, CHH, Yamaguchi, Y & Schaefer, HF 1993, 'Ethynylvinylidene', Israel Journal of Chemistry, vol. 33, no. 3, pp. 317-321. https://doi.org/10.1002/ijch.199300038

Ethynylvinylidene. / Collins, Charlene L.; Hu, Ching‐Han ‐H; Yamaguchi, Yukio; Schaefer, Henry F.

In: Israel Journal of Chemistry, Vol. 33, No. 3, 1993, p. 317-321.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Ethynylvinylidene

AU - Collins, Charlene L.

AU - Hu, Ching‐Han ‐H

AU - Yamaguchi, Yukio

AU - Schaefer, Henry F.

PY - 1993

Y1 - 1993

N2 - Ethynylvinylidene, an energetically low‐lying isomer of diacetylene, has been studied using ab initio molecular electronic structure theory. Geometries of diacetylene, ethynylvinylidene, and the transition state between them have been optimized using the double‐ζ plus polarization (DZP) and triple‐ζ plus double polarization function (TZ2P) basis sets with the self‐consistent field (SCF), configuration interaction with single and double excitations (CISD), coupled cluster with single and double substitutions (CCSD), and CCSD with perturbatively included connected triple substitutions [CCSD(T)] methods. At the TZ2P CCSD(T) level of theory only single point energies have been determined at the TZ2P CCSD geometries. Harmonic vibrational frequencies and infrared (IR) intensities are reported for the three stationary points at the DZP SCF, TZ2P SCF, and DZP CISD levels of theory. For ethynylvinylidene, rotational constants, dipole moments, and dipole moment components along the principal axes are also given. This isomer is found to be an extremely shallow minimum on the C4H2 potential energy surface, and the classical barrier to rearrangement (to diacetylene) is vanishingly small at the highest level of theory.

AB - Ethynylvinylidene, an energetically low‐lying isomer of diacetylene, has been studied using ab initio molecular electronic structure theory. Geometries of diacetylene, ethynylvinylidene, and the transition state between them have been optimized using the double‐ζ plus polarization (DZP) and triple‐ζ plus double polarization function (TZ2P) basis sets with the self‐consistent field (SCF), configuration interaction with single and double excitations (CISD), coupled cluster with single and double substitutions (CCSD), and CCSD with perturbatively included connected triple substitutions [CCSD(T)] methods. At the TZ2P CCSD(T) level of theory only single point energies have been determined at the TZ2P CCSD geometries. Harmonic vibrational frequencies and infrared (IR) intensities are reported for the three stationary points at the DZP SCF, TZ2P SCF, and DZP CISD levels of theory. For ethynylvinylidene, rotational constants, dipole moments, and dipole moment components along the principal axes are also given. This isomer is found to be an extremely shallow minimum on the C4H2 potential energy surface, and the classical barrier to rearrangement (to diacetylene) is vanishingly small at the highest level of theory.

UR - http://www.scopus.com/inward/record.url?scp=85005693495&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85005693495&partnerID=8YFLogxK

U2 - 10.1002/ijch.199300038

DO - 10.1002/ijch.199300038

M3 - Article

AN - SCOPUS:85005693495

VL - 33

SP - 317

EP - 321

JO - Israel Journal of Chemistry

JF - Israel Journal of Chemistry

SN - 0021-2148

IS - 3

ER -

Collins CL, Hu CHH, Yamaguchi Y, Schaefer HF. Ethynylvinylidene. Israel Journal of Chemistry. 1993;33(3):317-321. https://doi.org/10.1002/ijch.199300038