Zobrazeno 1 - 10 of 20 pro vyhledávání: '"Antero Aspiala"'
1
IR-induced conformer interconversion processes of glycolaldehyde in low-temperature matrices, and ab initio calculations on the energetics and vibrational frequencies of the conformers
Autor: Pekka Stén, Antero Aspiala, Juhani Murto
Publikováno v: Chemical Physics. 106:399-412
Both IR-induced and thermal conformer interconversion processes of glycolaldehyde (CHOCH 2 OH) were studied in low-temperature Ar, Kr and Xe matrices. The observed photochemical reaction induced by broad-band IR irradiation is interpreted to proceed
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::32de6a4a8ecc04b61c4748a0c69b9d0e
https://doi.org/10.1016/0301-0104(86)87108-7
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2
Thermal and IR‐induced conformer interconversion processes for 2‐fluoroethylamine in several low‐temperature matrix media and ab initio 4‐31G, 4‐31G(N*), and 6‐31G** calculations
Autor: P. Särkkä, Timo Lotta, Antero Aspiala, Juhani Murto, Markku Räsänen
Publikováno v: The Journal of Chemical Physics. 82:1363-1375
IR‐induced conformer interconversion processes have been found to occur for 2‐fluoroethylamine in solid Ar, Kr, Xe, and N2 matrices but not in solid CH4. Using information obtained from the photoprocesses as well as from thermal processes and ab
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2aad5ea1366b4730f8c5cbf4dc7271dd
https://doi.org/10.1063/1.448459
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3
Ab initio calculations on hono: Energies, geometries and force fields on different levels of theory
Autor: Markku Räsänen, Antero Aspiala, Juhani Murto, Timo Lotta
Publikováno v: Journal of Molecular Structure: THEOCHEM. 122:213-224
The geometries of the electronic ground states of cis and trans HONO have been optimized on several levels of theory, and the frequencies and force fields calculated on 5 different levels (including HF, MP2 and CID calculations). The force fields wer
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3205b3794a7de910f618e2686fdc6182
https://doi.org/10.1016/0166-1280(85)80082-8
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4
Thermal and infrared-induced conformer interconversion processes for 2-fluoroethylamine in solid Xe
Autor: Markku Räsänen, Juhani Murto, Timo Lotta, Antero Aspiala
Publikováno v: Chemical Physics Letters. 106:102-106
Four conformers, Gg, Gt, Tg and Tt, of 2-fluoroethylamine were found to be present in Xe matrices at temperatures between 15 and 65 K. Two parallel CC rotations, Gg → Tg and Gt → Tt, were induced by infrared irradiation. At temperatures above
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::cbb30c7885a0f1ce830ff6e07a2113f6
https://doi.org/10.1016/0009-2614(84)87020-7
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6
Thermal and IR-induced conformer interconversion processes for 2-chloroallyl alcohol in Low-temperature matrices: Wavelength-dependent conformer steady states
Autor: Markku Rāsānen, Juhani Murto, V.P. Gupta, Antero Aspiala, Timo Lotta
Publikováno v: Chemical Physics Letters. 109:179-183
2-chloroallyl alcohol has been studied in low-temperature Ar, Kr, Xe, N 2 and CH 4 matrices. An IR-induced process was found in all media except CH 4 and resulted in a steady state dependent on the Wavelength of the irradiation. At elevated temperatu
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1d9eae3cfbef2bf98ca7134b1899df20
https://doi.org/10.1016/0009-2614(84)85586-4
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7
IR-induced photorotamerization of propanal and 3-chloropropanal in low-temperature matrices. Ab initio optimization of conformer geometries, and calculation of torsional barrier heights
Autor: Timo Lotta, Markku Räsänen, V.P. Gupta, Juhani Murto, Antero Aspiala
Publikováno v: Chemical Physics. 90:291-300
Propanal and 3-chloropropanal have been studied in solid Ar and N2 matrices. A fast IR-induced cis → gauche process was found for propanal, whereas the reverse process occurred in the dark upon warming the matrices. A very fast process was found fo
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9c3438c7778bccf3963bfee2ab154e03
https://doi.org/10.1016/0301-0104(84)85326-4
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8
IR and UV induced photorotamerization of 2‐nitroethanol in matrices. Ab initio optimization of conformers and potential energy calculations
Autor: Antero Aspiala, Juhani Murto, Markku Räsänen
Publikováno v: The Journal of Chemical Physics. 79:107-116
Conformer interconversion of 2‐nitroethanol was studied in rare gases Ar, Kr, and Xe as well as in N2 matrices. The initial conformer Gg′ is transformed into conformer Tt both by UV (selectively with wavelengths of about 280 nm) and by IR irradia
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a4c9e9315529033ef7e3ccad416171a7
https://doi.org/10.1063/1.445568
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10
Ab initio calculations on 2-fluoroethanol and 2-chloroethanol with reference to the infrared photorotamerization processes in low-temperature matrices
Autor: Leila Homanen, Juhani Murto, Markku Raspanen, Antero Aspiala
Publikováno v: Journal of Molecular Structure. 92:45-56
Ab initio STO-3G optimizations have been carried out on the five conformers of 2fluoro- and 2-chloro-ethanol and on ten saddle point conformations of 2-fluoroethanol. The relative order of the calculated conformer energies is found to be Gg′ ⪡ Tt
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3c357111b878a624f68a6cad1e5d0bc5
https://doi.org/10.1016/0022-2860(83)90349-6
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