Odd-even effect in p-alkyl-p′-cyanobiphenyl liquid crystalline series: An ab initio study

Electronic structure methods are being used effectively to obtain informations about the molecular structure and describe systems where electronic effects and molecular orbital interactions are dominant. In the present study ab initio (GAMESS) method with 6-31G* basis sets, has been employed to investigate the molecular properties and related parameters of the first eight homologues of p-alkyl-p′-cyanobiphenyl, mesogenic series. Results have been discussed to understand the odd-even effect in terms of molecular properties and geometrical parameters of the homologues of this series.