Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT.
Druzhinin, Sergey I.; Galievsky, Victor A.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Dubbaka, Srinivas R.; Knochel, Paul; Mayer, Peter; Grosse, Christian; Stalke, Dietmar; Zachariasse, Klaas A.; The journal of physical chemistry. A 119 (2015) 11820–11836; doi:10.1021/acs.jpca.5b09368

data_1540573
_publ_section_title
;
 Two-State Intramolecular Charge Transfer (ICT) with
 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer
 mMMD. Ground State Amino Twist Not Essential for ICT.
;
_journal_issue                   49
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              11820
_journal_page_last               11836
_journal_paper_doi               10.1021/acs.jpca.5b09368
_journal_volume                  119
_journal_year                    2015
_chemical_formula_sum            'C12 H12 N2'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Enraf-nonius-CAD4 diffractometer'
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_diffrn_reflns_theta_min         4.333
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.077
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_exptl_crystal_description       block
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'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.1451P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                1462
_reflns_number_total             1676
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           cbq
_cod_depositor_comments
'Adding full bibliography for 1540571--1540573.cif.'
_cod_original_cell_volume        481.35(19)
_cod_database_code               1540573
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