Zobrazeno 1 - 10
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pro vyhledávání: '"S.M. Melikova"'
Akademický článek
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Autor:
Alexey A. Rykounov, Peter Yu. Tretyakov, Nikita E. Frolov, Alexander P. Voronin, Jarosław J. Panek, Mikhail V. Vener, Anastasia V. Shishkina, S.M. Melikova
Publikováno v:
RSC advances. 10(47)
This paper bridges the gap between high-level ab initio computations of gas-phase models of 1 : 1 arene–arene complexes and calculations of the two-component (binary) organic crystals using atom–atom potentials. The studied crystals consist of el
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b3d674d84b1e76b3d6498483bea92a8
https://pubmed.ncbi.nlm.nih.gov/35519116
https://pubmed.ncbi.nlm.nih.gov/35519116
Publikováno v:
Journal of Molecular Structure. 1243:130766
The reversible interaction of halothane (C2HBrClF3) with negatively charged local areas of molecular targets is defined in a large extent by the proton donor ability of C H group. This interaction leads to the formation of a hydrogen bond of the CH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a54f061685c1bb98f59b28415dff3ec
https://doi.org/10.1016/j.molstruc.2021.130766
https://doi.org/10.1016/j.molstruc.2021.130766
Publikováno v:
The Journal of Physical Chemistry A. 120:3497-3503
The FTIR spectra of fluoroform trapped in argon and nitrogen matrixes are studied at T ∼ 10-30 K. The bands of E symmetry show the splitting effect in a nitrogen matrix, which is absent in an argon matrix. The effect is the most prominent in the ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6550db3d5c89ebd88414d073f9860490
https://doi.org/10.1021/acs.jpca.6b02039
https://doi.org/10.1021/acs.jpca.6b02039
Publikováno v:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 203
The FTIR spectra of fluoroform + methyl fluoride mixtures trapped in argon and nitrogen matrices are studied at T~10–30 K. Spectroscopic changes observed in the region of the CH stretching mode of fluoroform are typical for weak blue shifting H –
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91928d4d49c88928b44ab5a9639ff019
https://pubmed.ncbi.nlm.nih.gov/29864642
https://pubmed.ncbi.nlm.nih.gov/29864642
FTIR and Raman spectra of CH(D)FClCF2OCHF derivatives of enflurane. Experimental and ab initio study
Autor:
Bogusława Czarnik-Matusewicz, Maria Rospenk, Wouter A. Herrebout, K.S. Rutkowski, S.M. Melikova, E. Telkova
Publikováno v:
Chemical physics
The vibrational spectra of two H/D derivatives of enflurane are studied with the help of FTIR cryospectroscopy in liquefied Kr and Raman spectroscopy of pure liquid. The majority of fundamental bands are identified. Using MP2/6-311++G(df,pd) calculat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a5b0e69b8cf6b6ed95d669e9b06c07f
https://doi.org/10.1016/j.chemphys.2015.03.010
https://doi.org/10.1016/j.chemphys.2015.03.010
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 136:95-99
FTIR spectra of the gas phase Cl 3 CD + TMA mixture have been studied at room temperature in ∼800–4000 cm −1 frequency domain. The formation of the H-bonded Cl 3 CD…TMA complex has been detected. Spectroscopic parameters of the band ascribed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3078d01ee6bba85fa5c0648e5059deb
https://doi.org/10.1016/j.saa.2013.10.055
https://doi.org/10.1016/j.saa.2013.10.055
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
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Publikováno v:
Journal of Molecular Structure. 1072:32-37
An infrared and ab initio (MP2/6-311++G(2d,2p)) study of complexes of chloroform (Cl3CH(D)) and halothane (CHClBrCF3) with weak – methyl fluoride (FCD3) and strong – trimethylamine (N(CH(D)3)3 TMA) proton acceptors in the gas phase near the room
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6b4113da7d6920182a2082f79c199a84
https://doi.org/10.1016/j.molstruc.2013.12.014
https://doi.org/10.1016/j.molstruc.2013.12.014
Publikováno v:
Chemical Physics. 361:129-136
Ab initio molecular dynamics technique has been used to estimate the structural, electronic and vibrational properties of the blue-shifted hydrogen bonded CF 3 H ⋯ ( HF ) 1 ⩽ n ⩽ 3 complexes. Different reaction pathways and aggregation products
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::578a388bc56f870174ecdca65c777954
https://doi.org/10.1016/j.chemphys.2009.05.017
https://doi.org/10.1016/j.chemphys.2009.05.017