The stability of the pheromones of xylophagous insects to environmental factors: An evaluation by quantum chemical analysis
| Autor: | P. E. Tsikalova, V. G. Soukhovolsky, P. V. Artyushenko, Alexander A. Kuzubov, Felix N. Tomilin, Sergey Ovchinnikov, T. M. Ovchinnikova |
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| Rok vydání: | 2017 |
| Předmět: |
0106 biological sciences
Bark beetle 010304 chemical physics biology Chemistry Biophysics biology.organism_classification 01 natural sciences 010602 entomology Dipole Chemical engineering Chemical physics Excited state Sex pheromone 0103 physical sciences Molecule Pheromone Molecular orbital Density functional theory |
| Zdroj: | Biophysics. 62:532-538 |
| ISSN: | 1555-6654 0006-3509 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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