  The article studies the different physical, vibrational, nonlinear optical,
and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid
crystalline compounds using density functional theory. The optimized structure
of 5O.m (m= 14,16) liquid crystals was obtained by using density functional
theory (DFT) with B3LYP functional and standard basis set 6-31G (d, p). The
Infrared spectra (IR), various physical properties such as HOMO-LUMO, nonlinear
optical properties (NLO), reactivity parameters, relative energy gaps, and
electrostatic potential function are computed and analyzed using the optimized
structure of 5O liquid crystal. The time-dependent density functional theory
(TD-DFT) has been used to analyze and obtain UV-Vis spectra for both LC
compounds. It is observed that the 5O.m (m=14,16) liquid crystals are showing
the lower value of HOMO-LUMO energy gaps as 4.17ev which resulted in some
highly fascinating optical and physical properties. Using DFT excellent
agreement is observed between all spectrum patterns and the simulated UV-Vis
and IR spectra. This article, however, also discussed temperature-dependent
thermodynamical properties such as zero-point vibrational energy (ZPVE), total
thermal energy, total specific heat capacity, rotational constants, and total
entropy which enable us to understand the phase transition behavior and
specific transition temperatures of different phases
