Molecular dynamics and IR spectroscopy in investigation of phase transitions in molecular crystal 4,4'-bis(11-hydroxy-1-undecyloxy)biphenyl.
Molecular dynamics (MD) simulations combined with temperature-dependent IR spectroscopic measurements were used to study phase transitions in molecular crystals of the mesogenic diol 4,4'-bis(11-hydroxy-1-undecyloxy)biphenyl. DSC measurements revealed four phase transitions in this molecular crystal at approximately 327.1 K, 389.8 K, 419.1 K and 431.9 K. Analysis of the dynamic trajectories at temperatures of 300 K, 360 K, 400 K and 480 K revealed changes in conformation of the mesogenic diol molecules and consequently changes in crystal packing and crystal structure in the temperature range 300-480 K and enabled us to understand the mechanism of the phase transitions.
Faculty of Mathematics and Physics, Charles University Prague, Ke Karlovu 3, 12116 Prague 2, Czech Republic. capkova@karlov.mff.cuni.cz
Pavla
P
Capková
Václav
V
Bittner
Miroslava
M
Trchová
Michal
M
Ilavský
D001713:Biphenyl Compounds / Q000737:chemistry*; D002152:Calorimetry, Differential Scanning; D003198:Computer Simulation; D003460:Crystallization; D006358:Hot Temperature; D008958:Models, Molecular; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared
C477274:4,4'-bis(11-hydroxy-1-undecyloxy)biphenyl; D001713:Biphenyl Compounds