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

Abstract

The ground and excited states of the pheromone molecules produced by xylophagous insects (the bark beetle Ips typographus L., the black fir sawyer beetle Monochamus urussovi Fisch., and the black pine sawyer M. galloprovincialis Oliv.) were modeled using a quantum chemical method utilizing DFT (density functional theory) with the B3LYP functional. The absorption wavelengths (energies) and dipole moments were calculated; the transitions of electrons from occupied to empty molecular orbitals were considered. The computed data were used to assess the stability of pheromone molecules exposed to environmental factors, such as solar radiation and humidity.