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Action of the atomic and electronic structure of pheromone molecules on the effectiveness of communication in xylophagous insects / P. V. Artyushenko [et al.] // J. Struct. Chem. - 2016. - Vol. 57, Is. 2. - P. 287-293, DOI 10.1134/S0022476616020074. - Cited References:27. - This work was supported by RFBR projects Nos. 13-04-00375 and16-04-00132. . - ISSN 0022-4766. - ISSN 1573-8779

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
Monochamus-galloprovincialis coleoptera
   Density-functional theories
   Beetle Ips-typographus
   Pine sawyer beetle
   Aggregation pheromone
   Cerambycidae
   Attraction
   Components
   Attack
   Set
Кл.слова (ненормированные):
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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Публикация на русском языке Влияние атомной и электронной структуры молекул феромонов на эффективность коммуникации насекомых-ксилофагов [Текст] / П. В. Артюшенко [и др.] // Журн. структ. химии. - 2016. - Т. 57 № 2. - С. 304-310

Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk, Russia.
Siberian Fed Univ, Krasnoyarsk, Russia.
Russian Acad Sci, Siberian Branch, KSC Presidium, Int Res Ctr Studies Extreme States Organism, Krasnoyarsk, Russia.
Russian Acad Sci, Siberian Branch, Sukachev Inst Forest, Krasnoyarsk, Russia.

Доп.точки доступа:
Artyushenko, P. V.; Артюшенко, Полина Владимировна; Tomilin, F. N.; Томилин, Феликс Николаевич; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Tsikalova, P. E.; Ovchinnikova, T. M.; Soukhovolsky, V. G.; RFBR [13-04-00375, 16-04-00132]
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The stability of the pheromones of xylophagous insects to environmental factors: An evaluation by quantum chemical analysis / P. V. Artyushenko [et al.] // Biophysics. - 2017. - Vol. 62, Is. 4. - P. 532-538, DOI 10.1134/S0006350917040029. - Cited References: 50 . - ISSN 0006-3509
Кл.слова (ненормированные):
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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Публикация на русском языке Устойчивость феромонов насекомых-ксилофагов к факторам внешней cpеды: оценка на основе квантово -химического анализа [Текст] / П. В. Артюшенко [и др.] // Биофизика : Наука, 2017. - Т. 62 № 4. - С. 657-664

Держатели документа:
International Research Center for Studies of Extreme States of the Body, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Sukachev Institute of Forest, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Artyushenko, P. V.; Tomilin, F. N.; Томилин, Феликс Николаевич; Kuzubov, A. A.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Tsikalova, P. E.; Ovchinnikova, T. M.; Soukhovolsky, V. G.
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Estimation of the thermal and photochemical stabilities of pheromones / F. N. Tomilin [et al.] // J. Mol. Model. - 2018. - Vol. 24, Is. 11. - Ст. 323, DOI 10.1007/s00894-018-3859-5. - 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. . - ISSN 1610-2940
Кл.слова (ненормированные):
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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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Federal Research Center KSC SB RAS, International Scientific Center for Extreme Organism States Research, Krasnoyarsk, 660036, Russian Federation
Sukachev Institute of Forest, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович; Artyushenko, P. V.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Ovchinnikova, T. M.; Tsikalova, P. E.; Soukhovolsky, V. G.
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Stability of forest lepidopteran pheromones against environmental factors / F. N. Tomilin [et al.] // Biophysics. - 2011. - Vol. 56, Is. 4. - P695-701, DOI 10.1134/S0006350911040282 . - ISSN 0006-3509
Кл.слова (ненормированные):
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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Держатели документа:
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
Sukachev Institute of Forest, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Tomilin, F.N.; Ovchinnikov, S.G.; Osina, O.V.; Kuzubov, A.A.; Volkova, P.E.; Ovchinnikova, T.M.; Soukhovolsky, V.G.
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