Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Yavuz Ekincioğlu"'
Autor:
Yavuz EKİNCİOĞLU
Publikováno v:
Volume: 6, Issue: 1 31-41
Turkish Computational and Theoretical Chemistry
Turkish Computational and Theoretical Chemistry
This paper has reported some theoretical results for the geometry optimization in ground state (S0) and the first excited state (S1), the frontier molecular orbitals, the global chemical reactivity descriptor, the excited states, the absorption and e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18dbd1bd59c36f7c5ce084b04193112a
https://doi.org/10.33435/tcandtc.1013238
https://doi.org/10.33435/tcandtc.1013238
Autor:
Yavuz Ekincioğlu, Abdullah KEPCEOĞLU
This study aimed to investigate the electronic and structural characteristics of m-fluoroaniline (MFA) and m-iodoaniline (MIA). Density functional theory (DFT) and CAM-B3LYP/LanL2DZ methods were employed to determine various properties such as the hi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da4dcaa42b77a31dd12608eae06d9c08
THEORETICAL INVESTIGATION OF THE MOLECULAR PROPERTIES OF THE FLUOROANILINE AND FLUOROANISOLE ISOMERS
Autor:
Yavuz Ekincioğlu, Abdullah KEPCEOĞLU
Fluoroanilines and fluoroanisoles are important aromatic compounds and are widely used in the production of pharmaceuticals and agrochemicals. In this work, fluoroaniline and fluoroanisole isomers were investigated theoretically. Molecular structure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a5c62fb8b15c5e0473163348b13f4e5b
https://doi.org/10.26434/chemrxiv-2022-vbtsh-v2
https://doi.org/10.26434/chemrxiv-2022-vbtsh-v2
Publikováno v:
Brazilian Journal of Physics. 51:958-968
In this study, conformer analysis of isomer structures of para-, meta- and ortho 4-methoxyphenyl piperazine molecules was performed using the Spartan 08 package program. The optimized geometrical parameters, energies for the highest occupied molecula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::abe155e7c00fe30abd2c9395f63ae5b0
https://doi.org/10.1007/s13538-021-00910-x
https://doi.org/10.1007/s13538-021-00910-x
The geometrical structures, stabilities and electronic properties of bimetallic mononuclear LinClK(0,+1) (n=1-6) clusters were studied within the density functional theory. From the ground state geometries, the Cl atom prefers the apex position and t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3016b8aa290e5a2b7afd7690b4c13f31
https://doi.org/10.22541/au.165647529.91664432/v1
https://doi.org/10.22541/au.165647529.91664432/v1
Publikováno v:
Volume: 4, Issue: 2 88-97
Turkish Computational and Theoretical Chemistry
Turkish Computational and Theoretical Chemistry
In this study, the experimentally obtained IR spectrum of the meta-Chlorophenylpiperazine (C10H13ClN2) molecule, which is used in the testing phase of antimigren drugs in the literature, was obtained theoretically and the structural properties obtain
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ceb5a4b1b60f1684e6a15f88f82c6c9
https://dergipark.org.tr/tr/pub/tcandtc/issue/56794/811494
https://dergipark.org.tr/tr/pub/tcandtc/issue/56794/811494
Autor:
Şükrü Şentürk, Yavuz Ekincioğlu
Publikováno v:
Zeitschrift für Naturforschung A. 67:289-295
The geometrical structures, stabilities, and electronic properties of Ga n Li (n = 1 - 13) clusters were investigated within the density functional theory (DFT). The impurity lithium atom enhances the stability of Ga n Li (n = 1 - 13) clusters, espec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6aba585a685ca676eae7ca56112cc51a
https://doi.org/10.5560/zna.2012-0017
https://doi.org/10.5560/zna.2012-0017