Advanced search×

Ab initio theoretical study of the interactions between CFCl3 and SO2.

Kai Sheng KS Diao, Fang F Wang, and Hai Jun HJ Wang

Bull Environ Contam Toxicol 84(2):170-4 (2010) PMID 19943033

Ab initio calculations have been performed on complexes of CFCl3 with SO2. Ten complexes were found stable, the interaction energies that reflect their stability were corrected by the basis set superposition error and the correction of zero-point energy. The natures of these interactions were investigated by the analysis of natural bond orbital and the atoms in molecules. The results from theoretical calculation indicated that there were the interactions of Cl...O, F...O, Cl...S and F...S between CFCl3 and SO2, furthermore, the non-covalent bonds of Cl...O and Cl...S were the major interaction forces, which provided some data and information for studying the environment problem such as greenhouse effect relevant to CFCl3 and SO2.

DOI: 10.1007/s00128-009-9912-4
Version: za2963e q8za4 q8zb5 q8zcd q8zd5 q8ze7 q8zfa q8zg4

Similar articles you may find interesting…

  1. Impact analysis of IPM programs in Basmati rice by estimation of pesticide residues.
    Irani Mukherjee and Sumitra Arora

    Bull Environ Contam Toxicol 86(3):307-13 (2011) PMID 21279627

    Samples of Basmati rice grain, soil and water were collected, from IPM and non-IPM field trials conducted at four regions of Haryana, Uttar Pradesh and Uttarakhand in India, for pesticide residue analysis. Out of 45 soil samples collected, only four non-IPM samples indicated the pres...
  2. Endosulfan-induced genotoxicity detected in the Gilthead Seabream, Sparus aurata L., by means of flow cytometry and micronuclei assays.
    T Neuparth, J W Bickham, ... M H Costa

    Bull Environ Contam Toxicol 76(2):242-8 (2006) PMID 16468002

  3. Serologic evaluation of human microcystin exposure.
    E D ED Hilborn, W W WW Carmichael, ... S M F O SM Azevedo

    Environ Toxicol 22(5):459-63 (2007) PMID 17696142

    We analyzed serum samples using enzyme-linked immunosorbent assay (ELISA) methods to detect free microcystins, and gas chromatography/mass spectrometry (GC/MS) to detect 2-methyl-3-methoxy-4-phenylbutyric acid (MMPB). MMPB is derived from both free and protein-bound microcystins by chemical oxidatio...