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

Glenn A. McRae; Edward A. Cohen; Michael B. Sponsler; Dennis A. Dougherty

doi:10.1021/j100282a003

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

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

Research output: Contribution to journal › Article › peer-review

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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 r_s 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 language	English (US)
Pages (from-to)	6412-6415
Number of pages	4
Journal	Journal of Physical Chemistry
Volume	90
Issue number	24
DOIs	https://doi.org/10.1021/j100282a003
State	Published - 1986
Externally published	Yes

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General Engineering
Physical and Theoretical Chemistry

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title = "Microwave spectrum and structure of bicyclo[1.1.1]pentanone and comparison with several theoretical structures",

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.",

author = "McRae, {Glenn A.} and Cohen, {Edward A.} and Sponsler, {Michael B.} and Dougherty, {Dennis A.}",

year = "1986",

doi = "10.1021/j100282a003",

language = "English (US)",

volume = "90",

pages = "6412--6415",

journal = "Journal of Physical Chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

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T1 - Microwave spectrum and structure of bicyclo[1.1.1]pentanone and comparison with several theoretical structures

AU - McRae, Glenn A.

AU - Cohen, Edward A.

AU - Sponsler, Michael B.

AU - Dougherty, Dennis A.

PY - 1986

Y1 - 1986

N2 - 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.

AB - 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.

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JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 24

ER -

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

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