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Zabardasti A, Sharifi-Rad A, Kakanejadifard A. Interplay between H⋯O, H⋯X, X⋯O and X⋯X interactions in the complex pairing of formyl halides with hypohalous acids. Spectrochim Acta A Mol Biomol Spectrosc. 2015;151:746-59doi: 10.1016/j.saa.2015.07.047.
Zabardasti, A., Sharifi-Rad, A., & Kakanejadifard, A. (2015). Interplay between H⋯O, H⋯X, X⋯O and X⋯X interactions in the complex pairing of formyl halides with hypohalous acids. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 151746-59. https://doi.org/10.1016/j.saa.2015.07.047
Zabardasti, Abedin, et al. "Interplay between H⋯O, H⋯X, X⋯O and X⋯X interactions in the complex pairing of formyl halides with hypohalous acids." Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy vol. 151 (2015): 746-59. doi: https://doi.org/10.1016/j.saa.2015.07.047
Zabardasti A, Sharifi-Rad A, Kakanejadifard A. Interplay between H⋯O, H⋯X, X⋯O and X⋯X interactions in the complex pairing of formyl halides with hypohalous acids. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Dec 05;151:746-59. doi: 10.1016/j.saa.2015.07.047. Epub 2015 Jul 08. PMID: 26172462.
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Spectrochim Acta A Mol Biomol Spectrosc. 2015 Dec 05;151:746-59. doi: 10.1016/j.saa.2015.07.047. Epub 2015 Jul 08.

Interplay between H⋯O, H⋯X, X⋯O and X⋯X interactions in the complex pairing of formyl halides with hypohalous acids.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Abedin Zabardasti, Abdolhossein Sharifi-Rad, Ali Kakanejadifard

Affiliations

  1. Department of Chemistry, Lorestan University, Khorramabad, Iran. Electronic address: [email protected].
  2. Department of Chemistry, Lorestan University, Khorramabad, Iran.

PMID: 26172462 DOI: 10.1016/j.saa.2015.07.047

Abstract

Ab initio study of the complexes formed by hypohalous acids (HOX, X=F, Cl, Br and I) with formyl halides (HCOY, Y=F, Cl, Br and I) has been carried out at the MP2/aug-cc-pVDZ computational level. These molecules can do a vast kind of H⋯O, H⋯X, X⋯O and X⋯Y interactions. The nature of the halogen atom in HOX is more important than HCOY in the X⋯Y interactions. Red shift of H-O bonds and blue shift of C-H bonds were observed frequently which are in line with the elongation (weakening) and contraction (strengthening) of related bonds, respectively. The interactions were analyzed with atoms in molecules (AIM) and natural bond orbital (NBO) theories. Results are showing good correlations between structural properties and AIM parameters.

Copyright © 2015 Elsevier B.V. All rights reserved.

Keywords: Blue shift; Formyl halide; Halogen bond; Hydrogen bond; Hypohalous acid; Red shift

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