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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Artyushenko P. V., Tomilin F. N., Kuzubov A. A., Ovchinnikov S. G., Tsikalova P. E., Ovchinnikova T. M., Soukhovolsky V. G.
Заглавие : Action of the atomic and electronic structure of pheromone molecules on the effectiveness of communication in xylophagous insects
Коллективы : RFBR [13-04-00375, 16-04-00132]
Место публикации : J. Struct. Chem.: MAIK Nauka-Interperiodica / Springer, 2016. - Vol. 57, Is. 2. - P.287-293. - ISSN 0022-4766, DOI 10.1134/S0022476616020074. - ISSN 1573-8779(eISSN)
Примечания : Cited References:27. - This work was supported by RFBR projects Nos. 13-04-00375 and16-04-00132.
Предметные рубрики: Monochamus-galloprovincialis coleoptera
Density-functional theories
Beetle Ips-typographus
Pine sawyer beetle
Aggregation pheromone
Cerambycidae
Attraction
Components
Attack
Set
Ключевые слова (''Своб.индексиров.''): atomic and electronic structure--functional density methods--absorption--spectra--excited states--xylophages--pheromones
Аннотация: The B3LYD /6-31(p,d) density functional method is applied to pheromones of the forest xylophagous insects Ips typographus L., Monochamus urussovi Fisch., and Monochamus galloprovincialis Oliv. to calculate the absorption spectra and find excited states. The calculated results are used to assess the possible activity of the molecules when they are affected by solar radiation.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Artyushenko P. V., Tomilin F. N., Kuzubov A. A., Ovchinnikov S. G., Tsikalova P. E., Ovchinnikova T. M., Soukhovolsky V. G.
Заглавие : The stability of the pheromones of xylophagous insects to environmental factors: An evaluation by quantum chemical analysis
Место публикации : Biophysics: MAIK Nauka-Interperiodica / Springer, 2017. - Vol. 62, Is. 4. - P.532-538. - ISSN 00063509 (ISSN), DOI 10.1134/S0006350917040029
Примечания : Cited References: 50
Ключевые слова (''Своб.индексиров.''): insects--xylophages--pheromones--molecules--chemical properties--environment--impact--information--research--effectiveness
Аннотация: 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.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Tomilin F. N., Fedorov A. S., Artyushenko P. V., Ovchinnikov S. G., Ovchinnikova T. M., Tsikalova P. E., Soukhovolsky V. G.
Заглавие : Estimation of the thermal and photochemical stabilities of pheromones
Место публикации : J. Mol. Model. - 2018. - Vol. 24, Is. 11. - Ст.323. - ISSN 16102940 (ISSN), DOI 10.1007/s00894-018-3859-5
Примечания : Cited References: 35. - This study was supported by the Russian Foundation for Basic Research, Government of the Krasnoyarsk Territory, and the Krasnoyarsk Territorial Foundation for Support of Scientific and R&D Activities, project no. 16-44-243019 and the Russian Foundation for Basic Research, project no. 15-02-06869 and no. 16-04-00132.
Ключевые слова (''Своб.индексиров.''): kinetic stability--atomic structure--density functional theory--excited states--terpenes
Аннотация: 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.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Tomilin F.N., Ovchinnikov S.G., Osina O.V., Kuzubov A.A., Volkova P.E., Ovchinnikova T.M., Soukhovolsky V.G.
Заглавие : Stability of forest lepidopteran pheromones against environmental factors
Место публикации : Biophysics. - 2011. - Vol. 56, Is. 4. - С. 695-701. - ISSN 00063509 (ISSN) , DOI 10.1134/S0006350911040282
Ключевые слова (''Своб.индексиров.''): information--insects--lepidoptera--pheromones--reproduction--search--dendrolimus superans--hexapoda--lepidoptera--lymantria
Аннотация: A quantum-chemical study has been made of the interactions of pheromones of some lepidopteran forest pests (Siberian moth Dendrolimus superans sibiricus Tschetv and gypsy moth Limantria dispar L.) with components of the ambient air, as well as the effect of electromagnetic radiation on the pheromones. It is found that the reactions of pheromones with substances contained in the forest air are irreversible and proceed with liberation of heat. Electromagnetic radiation quite strongly affects the structure of pheromones, whereby the pheromone molecule is activated and can readily enter into reactions. © 2011 Pleiades Publishing, Ltd.
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