Gigantic blue shift of the H-Ar stretch vibration in pi hydrogen-bonded C(2)H(2)...HArCCF complex.

Abstract

Quantum chemical calculations have been performed to study the structure and properties of the pi hydrogen-bonded complex formed between acetylene and HArCCF at the MP2/6-311++G(2d,2p) level. The C(2)H(2)...HCCF and C(2)H(2)...HCCArF complexes were also studied for comparison with the C(2)H(2)...HArCCF complex. The basis set superposition errors (BSSE… (More)
DOI: 10.1021/jp9000175

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