Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Karla Tersago"'
Publikováno v:
Journal of molecular structure
The experimental rotational spectrum of 5-oxo-1,3,2,4-dithiadiazole (Roesky’s ketone) has been recorded and the experimental rotational constants have been determined. The latter have been used to evaluate the performance of a large number of quant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00cf9cc74c0f0da367f95833869a67d1
https://doi.org/10.1016/j.molstruc.2010.01.071
https://doi.org/10.1016/j.molstruc.2010.01.071
Publikováno v:
Chemical physics letters
The molecular structure of 1-oxo-1,2,4,3,5-trithiadiazole ( 1 ) has been studied theoretically by a large number of computational methods. The results of calculations using different DFT functionals are compared with those obtained from HF, MP2, MP4(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fef08553399006b4ce9d4f57576fb8b8
https://doi.org/10.1016/j.cplett.2006.03.082
https://doi.org/10.1016/j.cplett.2006.03.082
Autor:
Yuri V. Gatilov, Marcos Mandado, Mikhail Kovalev, Andrey V. Zibarev, Alexander Makarov, Makhmut M. Shakirov, Karla Tersago, Irina Yu. Bagryanskaya, Frank Blockhuys, Christian Van Alsenoy
Publikováno v:
Chemistry: a European journal
The existence of the orbital interaction presented in the literature as being the cause for the stabilisation of the Z,Z configuration of Ph-S-N=S= N-S-Ph (1) and its derivatives in the crystal phase, has been investigated. The results of theoretical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38233153a6d79aae828283e13f978842
https://doi.org/10.1002/chem.200500130
https://doi.org/10.1002/chem.200500130
Autor:
Stephen M. Aucott, Frank Blockhuys, Heather L. Milton, Christian Van Alsenoy, Joris Van Droogenbroeck, Karla Tersago, J. Derek Woollins
Publikováno v:
European journal of inorganic chemistry
The molecular and crystal structure of the title compound, 5-oxo-1,3,2,4-dithiadiazole or Roesky’s ketone (1), is studied experimentally by re-determining the crystal structure and theoretically by calculations at the density functional level of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42b3b6b84ff6a75d25fa56d2ed3d458a
https://doi.org/10.1002/ejic.200400361
https://doi.org/10.1002/ejic.200400361
Autor:
Christian Van Alsenoy, Yuri V. Gatilov, Andrey V. Zibarev, Karla Tersago, Frank Blockhuys, Irina Yu. Bagryanskaya, Alexander Makarov, Arkady G. Makarov
Publikováno v:
Journal of molecular structure
According to the results of quantum chemical calculations at various levels of theory, an isolated molecule of the title compound prefers a non-planar Z , Z configuration, which is very similar to the configuration observed in the crystal. This is in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05207e3709b3fc99799b0afe37ba5cf9
https://hdl.handle.net/10067/845870151162165141
https://hdl.handle.net/10067/845870151162165141
Autor:
Christian Van Alsenoy, Alexandra M. Z. Slawin, J. Derek Woollins, Karla Tersago, Petr Kilian, Vit Matuska, Frank Blockhuys
Publikováno v:
European journal of inorganic chemistry
Cp*Rh(S2N2) was prepared as a microcrystalline solid by using [S4N3]Cl in liquid ammonia or [nBu2Sn(S2N2)]2. It was characterised by NMR, IR and Raman spectroscopy andmass spectrometry. Low-temperature crystal structures of Cp*Co(S2N2) and Cp*Ir(S2N2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::31d616db2c203b191770fd2da617226b
Wiley Online Library
Wiley Online Library
Publikováno v:
ChemInform. 39
This review highlights the most important advances in the heteroatom chemistry of 1,3,2,4-benzodithiadiazines (π-excessive and formally antiaromatic heterocycles), covering methods for synthesis, nontrivial features of the molecular and π-electroni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bf64a04e5713946d1d56531272c1e294
https://doi.org/10.1002/chin.200822227
https://doi.org/10.1002/chin.200822227
Publikováno v:
European journal of inorganic chemistry
This review highlights the most important advances in the heteroatom chemistry of 1,3,2,4-benzodithiadiazines (π-excessive and formally antiaromatic heterocycles), covering methods for synthesis, nontrivial features of the molecular and π-electroni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76cfb76427c108ba880c087f87cae58f
https://hdl.handle.net/10067/664710151162165141
https://hdl.handle.net/10067/664710151162165141
Autor:
Yuri V. Gatilov, Alexander Makarov, Andrey V. Zibarev, Karla Tersago, Frank Blockhuys, Marcos Mandado, Irina Yu. Bagryanskaya, S. A. Gromilov, Christian Van Alsenoy
Publikováno v:
European journal of inorganic chemistry
The molecular and crystal structures of three new derivatives of Ph–S–N=S=N–S–Ph (1), with 2,4,6-(tert-C4H9)3C6H2 (4), C6F5 (5) and 4-CF3C6F4 (6) as peripheral rings, respectively, and one new derivative of Ph–Se–N=S=N–Se–Ph (2), with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae4486bfed63a5771425b0d62caa982c
https://hdl.handle.net/10067/635950151162165141
https://hdl.handle.net/10067/635950151162165141
Autor:
Christophe M. L. Vande Velde, Evi Bultinck, Frank Blockhuys, Christian Van Alsenoy, Karla Tersago
Publikováno v:
International journal of quantum chemistry
Unhindered ortho-dimethoxy-substituted phenyl rings often display a coplanar conformation. A theoretical study of a series of methoxybenzenes consisting of methoxybenzene (anisole), the three dimethoxybenzenes, and 1,2,4,5-tetramethoxybenzene, at the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8de4a9f0163dd6de2fe0216e3ca0a3c
https://hdl.handle.net/10067/606330151162165141
https://hdl.handle.net/10067/606330151162165141