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DOI: 10.1039/A608549K (Paper) Reference Section for: J. Chem. Res. (S), 1997, 216-217

Quantum Chemical Study of the Hydrogen-bonded C4H2[triple bond, length as m-dash]HCl Complexes†

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Asit Kumar Chandra and Minh Tho Nguyen

Abstract

Ab initio molecular orbital calculations at the MP2 full level and density functional calculations using 6-31 C4H2[triple bond, length as m-dash]HCl system and it is observed that formation of a weak complex is possible with a π[triple bond, length as m-dash]HCl type hydrogen bond between the C4H2 and HCl molecules.

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