Abstract
The two structures of azulene with C 2v and C s symmetry, their energy difference and their dipole moments have been investigated via ab initio quantum mechanics. Self-consistent-field (SCF) theory was used in conjunction with various basis sets up to TZP+f quality. The SCF method fails to predict the correct minimum energy structure (C s instead of C 2v) due to the neglect of electron correlation. MP2 wavefunctions were used to analyze different correlation contributions which reduce the SCF value of the dipole moment μ by ≈ 0.5 D. The application of the MR-SDCI method yields μ = 0.93 D in good agreement with the experimental value (μ exp = 0.79 D). The results are discussed by means of perturbation theory. Additionally, the azulene “sandwich” dimer was investigated at several internuclear distances to explore the origin of the disordered crystal structure.
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.
