Abstract
Molecular structure of 4, 4′-methoxy bis-hydrazone (MBH) consists of a rigid core, which serves as the mesogenic unit and flexible chain at the terminal ends. It transforms from crystal to nematic at 172.4°C and nematic to isotropic phase at 180.0°C. In the present paper, geometrical parameters and charge distribution of the MBH molecule have been investigated using an ab-initio method, GAMESS with HF/6-31G(d,p) basis set. Molecular electrostatic potential (MEP), HOMO and LUMO surfaces have also been scanned. Further, stacking and in-plane (side by side and end to end) interactions between a pair of MBH molecules have been evaluated employing second order perturbation theory along with multicentred-multipole expansion technique. Results have been used to elucidate the liquid crystalline behaviour of the system.
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.
