A Computational Study of Adducts Between Atomic Chlorine and Carbon Dioxide, Carbonyl Sulfide and Carbon Disulfide Metadata

Metadata describes a digital item, providing (if known) such information as creator, publisher, contents, size, relationship to other resources, and more. Metadata may also contain "preservation" components that help us to maintain the integrity of digital files over time.

Title

  • Main Title A Computational Study of Adducts Between Atomic Chlorine and Carbon Dioxide, Carbonyl Sulfide and Carbon Disulfide

Creator

  • Author: Marshall, Paul
    Creator Type: Personal
    Creator Info: University of North Texas

Publisher

  • Name: Elsevier Science Ltd.
    Place of Publication: [Amsterdam, Netherlands]

Date

  • Creation: 1991-11-15

Language

  • English

Description

  • Content Description: Article on a computational study of adducts between atomic chlorine and carbon dioxide, carbonyl sulfide and carbon disulfide.
  • Physical Description: 20 p.

Subject

  • Keyword: atomic chlorine
  • Keyword: carbon dioxide
  • Keyword: carbonyl sulfide
  • Keyword: carbon disulfide

Source

  • Journal: Journal of Molecular Structure: THEOCHEM, 1991, Amsterdam: Elsevier Science Ltd., pp. 309-319

Citation

  • Publication Title: Journal of Molecular Structure: THEOCHEM
  • Volume: 236
  • Issue: 3-4
  • Page Start: 309
  • Page End: 319
  • Peer Reviewed: True

Collection

  • Name: UNT Scholarly Works
    Code: UNTSW

Institution

  • Name: UNT College of Arts and Sciences
    Code: UNTCAS

Rights

  • Rights Access: public

Resource Type

  • Article

Format

  • Text

Identifier

  • DOI: 10.1016/0166-1280(91)80022-Z
  • Archival Resource Key: ark:/67531/metadc725816

Degree

  • Academic Department: Chemistry

Note

  • Display Note: Abstract: The geometries and vibrational frequencies of the adducts ClCO2, ClCOS and ClCS2 were derived at the Hartree-Fock (HF) 3-21G (∗) level. The Ca, structure of ClCO2 corresponds to one C-O bond and one C=O bond. Similarly, Ca, ClCS2 has one C-S and one C=S bond, and ClCOS has one C-S and one C-O bond. Single-point spin-projected fourth-order Møller-Plesset (MP4) 3-21G (∗) calculations at these geometries were used in bond-separation reactions to derive ΔHo0 for adduct formation, which is calculated to be about 39 kJ mol−1 exothermic for ClCOS and ClCS2, but about 39 kJ mol−1 endothermic for ClCO2. The C2v structures for ClCO2 and ClCS2 were also characterized. The geometry of ClCS2 has not been determined experimentally; comparison with an available measured entropy for ClCS2 suggests that the C2v structure is the one formed by addition of Cl to CS2, although the energy relative to the Ca form is not reliably calculated because of instability in the HF wavefunction.
  • Display Note: This is the accepted manuscript version of the article. Reprinted with permission from Elsevier Science Ltd., all rights reserved. The final definitive version is available here: http://www.sciencedirect.com/science/article/pii/016612809180022Z