A (TD-)DFT study on photo-NHC catalysis: photoenolization/Diels-Alder reaction of acid fluorides catalyzed by <i>N</i>-heterocyclic carbenes.
Mavroskoufis, Andreas; Lohani, Manish; Weber, Manuela; Hopkinson, Matthew N.; Götze, Jan P; Chemical science 14 (2023) 4027–4037; doi:10.1039/d2sc04732b

data_1568781
_publ_section_title
;
 A (TD-)DFT study on photo-NHC catalysis: photoenolization/Diels-Alder
 reaction of acid fluorides catalyzed by <i>N</i>-heterocyclic carbenes.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              4027
_journal_page_last               4037
_journal_paper_doi               10.1039/d2sc04732b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C17 H13 F3 O2'
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_audit_update_record
;
2022-05-02 deposited with the CCDC.	2023-04-02 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Photon CMOS Detector, D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.024
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_number_reflns         5070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.9392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4946
_reflns_number_total             5070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04732b2.cif
_cod_data_source_block           0233FB_AM
_cod_depositor_comments
'Adding full bibliography for 1568779--1568781.cif.'
_cod_database_code               1568781
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.628
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_shelx_res_checksum              90080