The stability of the pheromones of xylophagous insects to environmental factors: An evaluation by quantum chemical analysis

Artyushenko, P. V.; Tomilin, Felix N.; Кузубов, А. А.; Овчинников, С. Г.; Tsikalova, P. E.; Ovchinnikova, T. M.; Soukhovolsky, V. G.

doi:10.1134/s0006350917040029

Cited by 3 publications

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“…1B). [4][5][6][7][8][9], since the experimental investigations of the properties of pheromone molecules known to date are nearly impossible.…”

Section: Introductionmentioning

confidence: 99%

“…In [9], we studied the effect of humidity and light on pheromone molecules of xylophage insects using the density functional theory (DFT) calculations based on the B3LYР method. In the present work, we estimate the temperature stability of pheromone molecules using the nanostructure kinetic stability (KS) technique proposed by us in [10-11] and successfully applied for estimating the KS and experimental yield of molecules of different fullerenes and carbon nanotubes [10] and simple saturated hydrocarbon molecules [11].…”

Section: Introductionmentioning

confidence: 99%

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Estimation of the thermal and photochemical stabilities of pheromones

et al. 2018

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The correlation between the kinetic stability of molecules against temperature and variations in their geometric structure under optical excitation has been investigated by the example of different organic pheromone molecules sensitive to temperature or ultraviolet radiation using the density functional theory. The kinetic stability has been 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 L мах 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 have been 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.

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“…1B). [4][5][6][7][8][9], since the experimental investigations of the properties of pheromone molecules known to date are nearly impossible.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%