Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Mansoureh Zahedi-Tabrizi"'
Publikováno v:
Monatshefte für Chemie - Chemical Monthly. 150:1267-1274
Intramolecular and Intermolecular hydrogen bonds of capecitabine, a pharmaceutically active substance in the group of fluorinated cytosines, have been investigated by density functional calculations at B3LYP level of theory using some Pople-style bas
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c817b35ffff6784b38d077103197069c
https://doi.org/10.1007/s00706-019-02413-7
https://doi.org/10.1007/s00706-019-02413-7
Publikováno v:
Proceedings of the 2020 International Symposium on Molecular Spectroscopy.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b1a5ad9c6dbd94aec612356ffce7155
https://doi.org/10.15278/isms.2020.wd10
https://doi.org/10.15278/isms.2020.wd10
Publikováno v:
Chemical Physics. 538:110907
In this work, a feasible method has been introduced for investigating the proton tunneling frequency in Naphthazarin (NZ). A two-dimensional potential energy surface which couples OH stretching with in-plane bending modes has been computed for a firm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eef6f8b9f4e3ef9a95393c439c9559c1
https://doi.org/10.1016/j.chemphys.2020.110907
https://doi.org/10.1016/j.chemphys.2020.110907
Publikováno v:
Monatshefte für Chemie - Chemical Monthly. 146:1837-1843
A computational study has been performed at the B3LYP/6-31++G** level to evidence hydrogen bonding interactions in the real crystalline structures of salicylsalicylic acid (salsalate) via chemical shielding tensors at the 17O nuclei. Real crystalline
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ff389be37959772a2b92f505ed38873
https://doi.org/10.1007/s00706-015-1466-z
https://doi.org/10.1007/s00706-015-1466-z
Autor:
Farideh Badalkhani-Khamseh, Reihaneh Ghomi, Mansoureh Zahedi-Tabrizi, Sayyed Faramarz Tayyari, Fatemeh Afshar-Qahremani
Publikováno v:
Journal of Chemical Sciences. 126:919-929
The intramolecular hydrogen bonding (IHB) in a series of 3-, 4- and 5-substituted 2-hydroxybenzophenone (HBP) is studied using density functional theory calculations. All calculations are performed at the B3LYP level, using 6-311 ++G** basis set. To
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::97b1fe2d94064d23e1c47756b7d251df
https://doi.org/10.1007/s12039-014-0651-7
https://doi.org/10.1007/s12039-014-0651-7
Publikováno v:
Journal of Molecular Structure. 1038:177-187
1,2-Bis (monochloroacetyl) cyclopentadiene (MCACP) was synthesized and its molecular structure, intramolecular hydrogen bonding, and vibrational frequencies were investigated by means of density functional theory (DFT) calculations, NMR, and IR spect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7a88d5da1eb4ee247196f867dfadc067
https://doi.org/10.1016/j.molstruc.2013.01.031
https://doi.org/10.1016/j.molstruc.2013.01.031
Publikováno v:
Journal of Molecular Structure. 1036:151-160
Molecular structure, intramolecular hydrogen bond (IHB), 1 H and 13 C chemical shifts, and vibrational assignment of newly prepared 1,2-bis (dichloroacetyl) cyclopentadiene (DCACP) , have been investigated by means of density functional theory (DFT)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dbf09fd9c072774d26f31029125d7108
https://doi.org/10.1016/j.molstruc.2012.09.069
https://doi.org/10.1016/j.molstruc.2012.09.069
Publikováno v:
Journal of the Iranian Chemical Society. 10:685-694
A density functional theory (DFT) study-based method B3LYP/6-311++G** was carried out to investigate the methyl groups substitution effect on the structure and the strength of intramolecular hydrogen bonding in naphthazarin (NZ) (5,8-dihydroxy-1,4-na
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::402722b5a40596e80f2b73d34e05aba1
https://doi.org/10.1007/s13738-012-0201-5
https://doi.org/10.1007/s13738-012-0201-5
Publikováno v:
Computational and Theoretical Chemistry. 977:195-200
The hydrogen bond strength, geometry optimization and 1H NMR for naphthazarin (NZ) and its chlorine substitutions have been calculated at the B3LYP/6-31G** theoretical level. The calculated chemical shifts of the chelated proton for all molecules, us
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bed0933f4111c2e3f9f48d89cb4d588f
https://doi.org/10.1016/j.comptc.2011.09.034
https://doi.org/10.1016/j.comptc.2011.09.034
Autor:
Yan Alexander Wang, Sayyed Faramarz Tayyari, Steven S. Hepperle, Hossein Azizi-Toupkanloo, Mansoureh Zahedi-Tabrizi
Publikováno v:
Chemical Physics. 368:62-65
A simple, practical method for treating the proton tunneling in 2-nitromalonaldehyde (NO2MA) was used. A two-dimensional potential energy surface (PES) function, which couples OH stretching and in-plane bending modes, has been constructed for motions
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dcb5796b06691c6dbb548e87d95002cf
https://doi.org/10.1016/j.chemphys.2009.12.016
https://doi.org/10.1016/j.chemphys.2009.12.016