Molecular Structures of Isomeric Ortho, Meta, and Para Bromo-Substituted α-Methylsulfonyl-α-diethoxyphosphoryl Acetophenones by X-ray and DFT Molecular Orbital Calculations.
Rodrigues, Alessandro; Olivato, Paulo R.; Zukerman-Schpector, Julio; Maganhi, Stella H.; Reis, Adriana K. C. A.; Tiekink, Edward R. T.; The journal of physical chemistry. A 119 (2015) 8714–8723; doi:10.1021/acs.jpca.5b04019

data_1529344
_publ_section_title
;
 Molecular Structures of Isomeric Ortho, Meta, and Para Bromo-Substituted
 \a-Methylsulfonyl-\a-diethoxyphosphoryl Acetophenones by X-ray and DFT
 Molecular Orbital Calculations.
;
_journal_issue                   32
_journal_name_full               'The journal of physical chemistry. A'
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_journal_page_last               8723
_journal_paper_doi               10.1021/acs.jpca.5b04019
_journal_volume                  119
_journal_year                    2015
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;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)
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;
  x-axis points to radiation source
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;
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'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments          'Adding full bibliography for 1529344.cif.'
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