Estimation of the thermal and photochemical stabilities of pheromones

Tomilin, F. N.; Fedorov, A. S.; Artyushenko, P. V.; Ovchinnikov, S. G.; Ovchinnikova, T. M.; Tsikalova, P. E.; Soukhovolsky, V. G. Source: JOURNAL OF MOLECULAR MODELING, 24 (11):10.1007/s00894-018-3859-5 NOV 2018

The correlation between the kinetic stability of molecules against temperature and variations in their geometric structure under optical excitation is investigated by the example of different organic pheromone molecules sensitive to temperature or ultraviolet radiation using the density functional theory. The kinetic stability is determined by the previously developed method based on the calculation of the probability of extension of any structural bond by a value exceeding the limit value Lмах corresponding to the breaking of the bond under temperature excitation. The kinetic stability calculation only requires the eigenfrequencies and vibrational mode vectors in the molecule ground state to be calculated, without determining the transition states. The weakest bonds in molecules determined by the kinetic stability method are compared with the bond length variations in molecules in the excited state upon absorption of light by a molecule. Good agreement between the results obtained is demonstrated and the difference between them is discussed. The universality of formulations within both approaches used to estimate the stability of different pheromone molecules containing strained cycles and conjugated, double, and single bonds allows these approaches to be applied for studying other molecules.