Microwave spectrum and structure of bicyclo[1.1.1]pentanone and comparison with several theoretical structures

Glenn A. McRae, Edward A. Cohen, Michael Sponsler, Dennis A. Dougherty

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Abstract

The microwave spectra of five isotopic species of bicyclo[1.1.1]pentanone have been investigated. The rotational constants along with various centrifugal distortion constants for each species have been determined. From the rotational constants, a complete rs structure has been determined for the heavy atoms. Analysis of Stark effect measurements has shown the dipole moment to be along the a principal inertial axis with a magnitude of 3.164 (5) D. These results are compared with those obtained by four current theoretical methods: molecular mechanics (MM2), MNDO, and Hartree-Fock ab initio theory with STO-3G and 3-21G basis sets.

Original languageEnglish (US)
Pages (from-to)6412-6415
Number of pages4
JournalJournal of Physical Chemistry
Volume90
Issue number24
StatePublished - 1986
Externally publishedYes

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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