VIBRATIONAL-SPECTRA AND MOLECULAR MECHANICS AND AB-INITIO CALCULATIONS FOR 1,3-DIOXOLE - CONFIRMATION OF NONPLANARITY Academic Article

abstract

• Infrared and Raman spectra of the vapor, liquid, and solid phases of 1,3-dioxole have been recorded and analyzed. Much of the spectra can be interpreted assuming C2v symmetry. However, several combination bands with the ring-puckering vibration along with the observation of an otherwise inactive mode confirm the non-planarity of this molecule. The observed frequencies are compared with predicted values from molecular mechanics (MM3) and ab initio (STO3-21G) calculations. These calculated values provide useful estimates but about half of them differ from the observed values by more than 50 cm1. Several predicted values disagree by more than 200 cm1. 1995, All rights reserved.

authors

• Laane, Jaan

published proceedings

• JOURNAL OF MOLECULAR STRUCTURE

author list (cited authors)

• CORTEZ, E., & LAANE, J.

citation count

• 6

complete list of authors

• CORTEZ, E||LAANE, J

publication date

• February 1995

publisher

• Elsevier  Publisher

published in

• JOURNAL OF MOLECULAR STRUCTURE  Journal

Digital Object Identifier (DOI)

• 10.1016/0022-2860(94)09004-9

start page

• 41

end page

• 49

volume

• 346

URL

• http://dx.doi.org/10.1016/0022-2860(94)09004-9