Spectroscopic and quantum chemical study of cyclopropylmethylphosphine, a candidate for intramolecular hydrogen bonding

Authors :: Cole, George C.
Mollendal, Harald
Guillemin, Jean-Claude
Source :: Journal of Physical Chemistry A. August 18, 2005, Vol. 109 Issue 32, p7134, 6 p.
Publication Year :: 2005
Abstract: The properties of the novel compound cyclopropylmethylphosphine (C3H5CH2PH2) were investigated by means of stark-modulation microwave spectroscopy and high-level quantum chemical calculations. The experimental rotational constant obtained for these conformers were found to be in good agreement with those generated by ab initio geometry optimizations at the MP2/aug-cc-pVTZ level of theory.

Subjects :: Quantum chemistry -- Research
Cyclopropane compounds -- Chemical properties
Mathematical optimization -- Research
Chemicals, plastics and rubber industries

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