Zobrazeno 1 - 10
of 131
pro vyhledávání: '"Alain Dargelos"'
Publikováno v:
Theoretical Chemistry Accounts. 141
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::787d07c8bb336c7ba7d09b8e9aeeadb9
https://doi.org/10.1007/s00214-022-02923-4
https://doi.org/10.1007/s00214-022-02923-4
Publikováno v:
The Journal of Organic Chemistry. 85:7952-7958
Both photolysis and flash vacuum pyrolysis (FVP) of tetrazoles (1/5) are known to generate nitrile imines (13, 19, and 38), which rearrange to 1H-diazirines, imidoylnitrenes, and carbodiimides. Mor...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6b4bf6ee12156c8f7838231415cadf3e
https://doi.org/10.1021/acs.joc.0c00773
https://doi.org/10.1021/acs.joc.0c00773
Publikováno v:
The Journal of organic chemistry. 86(23)
The denitrogenative rearrangements of several types of benzotriazoles were investigated by DFT (B3LYP/6-311G(d,p)) and CASPT2(10,10)sp/6-311G(d,p) calculations. The Graebe-Ullmann synthesis of carbazoles 18 by pyrolysis or photolysis of 1-arylbenzotr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d71c685b04ac3ae8b4196d879fd6ec0c
https://pubmed.ncbi.nlm.nih.gov/34730368
https://pubmed.ncbi.nlm.nih.gov/34730368
Publikováno v:
Journal of Organic Chemistry
Journal of Organic Chemistry, American Chemical Society, 2019, 84 (13), pp.8668-8673. ⟨10.1021/acs.joc.9b01183⟩
Journal of Organic Chemistry, American Chemical Society, 2019, 84 (13), pp.8668-8673. ⟨10.1021/acs.joc.9b01183⟩
International audience; Nitrile imines are important intermediates in 1,3-dipolar cycloaddition reactions, and they are also known to undergo efficient, unimolecular rearrangements to carbodiimides via 1H-diazirines and imidoylnitrenes under both the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2552a03e713a4271ba69ed695a97feb3
https://doi.org/10.1021/acs.joc.9b01183
https://doi.org/10.1021/acs.joc.9b01183
Publikováno v:
Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2019, 723, pp.155-159. ⟨10.1016/j.cplett.2019.03.038⟩
Chemical Physics Letters, Elsevier, 2019, 723, pp.155-159. ⟨10.1016/j.cplett.2019.03.038⟩
International audience; On the grounds of a hybrid CCSD(T)/B3LYP/aug-cc-pVTZ anharmonic potential and the use of a variational and variational-perturbational methods, the IR spectra of dicyanodiacetylene C6N2 is revisited in the mid-infrared region u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2010ee348e0868d5d74b9286addcc810
https://doi.org/10.1016/j.cplett.2019.03.038
https://doi.org/10.1016/j.cplett.2019.03.038
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (7), pp.1410-1422. ⟨10.1021/acs.jpca.8b11858⟩
Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (7), pp.1410-1422. ⟨10.1021/acs.jpca.8b11858⟩
International audience; Phenylnitrene radical cations m/z 91, C6H5N, 8a•+ are observed in the mass spectra of 1-, 2-, and 5-phenyltetrazoles, even though no C–N bond is present in 5-phenyltetrazole. Calculations at the B3LYP/6-311G(d,p) level of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b4a0f44872167df63d2d7e12ffd2e9d
https://doi.org/10.1021/acs.jpca.8b11858
https://doi.org/10.1021/acs.jpca.8b11858
CCSD(T)-F12 calculations of the IR spectrum of cyanoacetylene HC3N beyond the harmonic approximation
Autor:
Claude Pouchan, Alain Dargelos
Publikováno v:
Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2020, 754, pp.137746-. ⟨10.1016/j.cplett.2020.137746⟩
Chemical Physics Letters, Elsevier, 2020, 754, pp.137746-. ⟨10.1016/j.cplett.2020.137746⟩
The high-resolution infrared spectrum of HC3N has been the subject of numerous experimental studies. However, none of these studies has been based on high-quality theoretical work. On the basis of an anharmonic potential CCSD(T)-F12/aug-cc-pVTZ and t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e82e81643c3b3c1e6995e7aac286f80e
https://hal.archives-ouvertes.fr/hal-03491351
https://hal.archives-ouvertes.fr/hal-03491351
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (43), pp.8490-8496. ⟨10.1021/acs.jpca.8b08480⟩
Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (43), pp.8490-8496. ⟨10.1021/acs.jpca.8b08480⟩
International audience; The electronic structure and the rearrangements of the phenylnitrene radical cation C6H5N.+2.+ have been investigated at DFT and CASPT2(7,9) levels of theory. The 2B2 state has the lowest energy of five identified electronic s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fc1ba30c44dde9b54fbd4643ff94516
https://doi.org/10.1021/acs.jpca.8b08480
https://doi.org/10.1021/acs.jpca.8b08480
Publikováno v:
Organometallics. 36:2494-2497
The first synthesis of a tetracene BN isostere is reported. Comparison with its direct, all-carbon analogue reveals that the BN tetracene isostere exhibits a lower-lying HOMO and a slightly larger optical HOMO–LUMO gap. While all-carbon tetracenes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::777829549a80d96ba02606d185661adb
https://doi.org/10.1021/acs.organomet.7b00296
https://doi.org/10.1021/acs.organomet.7b00296