{'fraction_non_alphanumeric': 0.053791887125220456, 'fraction_numerical': 0.053791887125220456, 'mean_word_length': 4.618811881188119, 'pattern_counts': {'":': 0, '<': 0, '<?xml version=': 0, '>': 0, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
Side-Bonded Pd-η2-(C2H2)1,2 and Pd2-η2-(C2H2) Complexes: Infrared Spectra and Density Functional Calculations

Laser-ablated palladium atoms react with acetylene in excess argon to form the strong Pd-η2-(C2H2) and Pd-η2-(C2H2)2 π complexes. The C−C and C−H stretching modes and two C−H deformation modes are observed in the matrix infrared spectrum and identified through isotopic substitution (13C2H2, C2D2, C2HD) and density functional theory (DFT) isotopic frequency calculations. The Pd(C2H2) complex is characterized by a C−C stretching mode near 1710 cm-1 and a 39.8 kcal/mol binding energy predicted by DFT. The antisymmetric C−C stretching mode for Pd-η2-(C2H2)2 is observed at 1765 cm-1. The Pd2-η2-(C2H2) complex produced from the reaction of two Pd atoms with C2H2 is characterized by a C−C mode at 1566 cm-1. The interaction between atomic Pd and C2H2 involves a small amount of charge transfer based on NBO analysis, which is enhanced by a Pd2 dimer coordinated to C2H2. As a result, Pd2 dimer can reduce the C−C triple bond to a double bond. These complexes represent first steps in the Pd−C2H2 interaction culminatin...