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The complexes of phenyl acetylene with HF, H2O, and NH3: An ab initio study (1988)

Sapse, A. M. ; Jain, Duli C.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 33 (1988), S. 69-76

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Phenyl acetylene complexes with HF, H2O, and NH3 are investigated with ab initio molecular orbital calculations using the 6-31G Gaussian basis set. HF is found to form a π complex, whereas H2O and NH3 form σ complexes. Observations of experimental spectroscopic shifts are rationalized.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560330202

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