All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission System of respective journal.

Abstract

Theoretical study of molecular structure, conformations, and vibrational spectra for diazabicyclo [1.1.0]butane and diazabicyclo [2.1.0] pentane

Author(s): Rana Jamal, Shatha FadilAl-Saidi

The DFT[B3LYP/6-311G**(d,p)] theoretical study have been performed to calculate the total energies, optimized geometry, molecular orbitals, and vibrational spectra of the following molecules diazabicyclo[1.1.0]butane (DABCB), bicyclo[1.1.0]butane (BCB), diazabicyclo[2.1.0] pentane (DABCP), and bicyclo[2.1.0]pentane(BCP). A complete vibrational assignment was proposed. The structural parameters and puckering potential profiles were analyzed. The DABCB molecule possess twoconformations, themost stable form was the puckered which was 312.4 kJ mol-1 lower than the planar form. While the DABCP molecule had three conformations, it can be arranged according to their stability in the following order; envelop, twist, and planar.


Share this