Abstract
The conformational stability and vibrational infrared and Raman spectra of dichloroacetyl isocyanate (CHCl 2CONCO) were investigated by ab initio MP2 and density functional B3LYP calculations using the 6-311++G ∗∗ basis set. From the potential energy scans of the internal rotations in both the halomethyl and the isocyanate rotors, the molecule was predicted to exist in the cis– cis⇔ cis– trans conformational equilibrium. The cis– cis (the hydrogen atom of the CHCl 2 group and the NCO group, both eclipse the carbonyl CO bond) form was predicted to be the predominant conformation at ambient temperature. Vibrational wavenumbers were computed for the molecule at DFT-B3LYP/6-311++G ∗∗ level. Normal coordinate calculations were carried out to obtain the potential energy distributions among the symmetry coordinates of the normal modes for the molecule. The theoretical vibrational assignments were compared with experimental ones and the ratio of observed to calculated wavenumbers of about 0.97–1.04 was obtained.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
