Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Ahmet Tokatlı"'
Autor:
Fatih Ucun, ahmet Tokatlı
Publikováno v:
Iranian Journal of Chemistry & Chemical Engineering, Vol 40, Iss 3, Pp 881-887 (2021)
In this study, firstly, the vibrational analysis of the bidentate coordination of the title ions to metal was theoretically performed as combined with group-theoretical analysis. In the calculation, the DFT method with B3LYP functional was used at th
Externí odkaz:
https://doaj.org/article/ff6fb54906774f24b41f38667d7b6e8b
Publikováno v:
Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi, Vol 13, Iss 1, Pp 19-27 (2018)
Özet: Bu çalışmada polipropilenin zincir uzunluğuna (n) bağlı olarak kimyasal reaktifliği ya da kararlılığı, global reaktiflik parametreleri ve bazı spektral sonuçlar yardımıyla araştırıldı. Bu maksatla, molekülün optimizasyonla
Externí odkaz:
https://doaj.org/article/082878d92db34e72ad4ba903366b00e5
Publikováno v:
Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi, Vol 5, Iss 2, Pp 220-229 (2010)
The vibrational frequencies and 1H and 13C chemical shifts of choline halides have been calculated using density functional theory (B3LYP) method with 6-311++G(d, p) and 6-31 G(d, p) basis set level in Gaussian 03 and Parallel Quantum Solutions (PQS)
Externí odkaz:
https://doaj.org/article/fc9f99d666504a7a9769a024c54c308c
Publikováno v:
Journal of Spectroscopy, Vol 2013 (2013)
The optimized molecular structures and vibrational frequencies and also gauge including atomic orbital (GIAO) 1H and 13C NMR shift values of benzoylcholine chloride [(2-benzoyloxyethyl) trimethyl ammonium chloride] have been calculated using density
Externí odkaz:
https://doaj.org/article/94ef5d6a863b4234b1a4a0155661f3b8
Publikováno v:
Journal of Molecular Structure. 1154:428-436
In this study the conformational behavior of cycloheximide in the gas and solution (CHCl 3 ) phases has theoretically been investigated by spectroscopic and quantum chemical properties using density functional theory (wB97X-D) method with 6–31++G(d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2d210c02402137c2c9099df10daa81c1
https://doi.org/10.1016/j.molstruc.2017.10.037
https://doi.org/10.1016/j.molstruc.2017.10.037
Publikováno v:
Monatshefte für Chemie - Chemical Monthly. 148:227-236
The optimized molecular structure, vibrational frequencies, 1H and 13C NMR chemical shifts, and EPR hyperfine splittings of 3-(2-chloroethyl)-2-[(2-chloroethyl)amino]tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide (ifosfamide) have been investigated usi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ecfe4c2375e1a6a5c3e9e6307ac277dc
https://doi.org/10.1007/s00706-016-1824-5
https://doi.org/10.1007/s00706-016-1824-5
Publikováno v:
Journal of molecular modeling. 25(3)
In this study, ab initio calculations (RI-MP2(full)/aug-cc-pVDZ) are performed to investigate the effect of an external electric field (EEF) on the nature, properties, and structures of C–X ··· π halogen bonds in CF3Br complexes with π systems
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad3517c675b0b89ffccd1ee7639f4253
https://pubmed.ncbi.nlm.nih.gov/30734873
https://pubmed.ncbi.nlm.nih.gov/30734873
Autor:
Fatih Ucun, Ahmet Tokatlı
Publikováno v:
Chemical Physics Letters. 621:5-11
In this work, the aromaticity of polycyclic benzene rings was evaluated by the calculation of g-factor for a hydrogen placed perpendicularly at geometrical center of related ring plane at a distance of 1.2 A. The results have compared with the other
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e6839fc70e59eda06d3371e32cbc92e
https://doi.org/10.1016/j.cplett.2014.11.053
https://doi.org/10.1016/j.cplett.2014.11.053
Autor:
Ahmet Tokatlı, Fatih Ucun
Publikováno v:
Journal of Physical Organic Chemistry. 27:380-386
In this work, the corrected total electron density based on ellipticity (e) at C–C bond critical points in a given ring and bond length alternations was introduced to estimate π-electron density distributions in the ring. Then, to evaluate aromati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d5aa0a67ca401f89464f6f27acd61a6e
https://doi.org/10.1002/poc.3274
https://doi.org/10.1002/poc.3274
The geometries of triafulvene (TF) and its exocyclic Si, Ge, and Sn analogues complexes with F, Cl, Br, and I halogen atoms (TF(X)···Y, X═C, Si, Ge, and Sn; Y═F, Cl, Br, and I) were studied. The complexes were optimized at DFT(B3LYP)/6–311+G
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12ef00b92902e213299ba50b54dd7799
