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Browsing Fizik / Physics by Author "Cömert, Hüseyin"

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Ab initio Hartree-Fock calculations on linear and second-order nonlinear optical properties of new acridine-benzothiazolylamine chromophores

Avcı, Davut; Atalay, Yusuf; Cömert, Hüseyin (SPRINGER, 2008)

The calculation of optimized molecular structure and molecular hyperpolarizability of four new acridine-benzothiazolylamine chromophores (1-4) [2-nitro-6-(piperid-1-yl) acridine (1), 6-(benzothiazol-2-yl-amino)-2-nitro-acridine ...
Calculated on H-1 and C-13 NMR Chemical Shifts of 2,4-Difluorobenzaldehyde Isonicotinoylhydrazone and 2,3-Dichlorobenzaldehyde Isonicotinoylhydrazone with GIAO, IGAIM, and CSGT Models

Avcı, Davut; Atalay, Yusuf; Cömert, Hüseyin (WILEY-HINDAWI, 2009)

The H-1 and C-13 NMR chemical shifts of the 2,4-difluorobenzaldehyde isonicotinoylhydrazone (I) and 2,3-dichlorobenzaidehyde isonicotinoylhydrazone (II) were determined with the help of full spectral analysis. The geometry ...
DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2, 4-Dihydro-3H-1,2,4-Triazole-3-Thione

Avcı, Davut; Atalay, Yusuf; Cömert, Hüseyin (SPRINGER HEIDELBERG, 2011)

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values and several thermodynamic parameters of 4-allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihy ...
Molecular structure and vibrational and chemical shift assignments of 3,5-bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one: A combined experimental and theoretical analysis

Avcı, Davut; Atalay, Yusuf; Cömert, Hüseyin (ELSEVIER SCIENCE BV, 2010)

The molecular geometry, vibrational frequencies, gauge-including atomic orbital (GIAO) H-1 and C-13 chemical shift values of 3,5-bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one in the ground state have been ...
Theoretical studies of molecular structure and vibrational spectra of melaminium acetate acetic acid solvate monohydrate

Avcı, Davut; Atalay, Yusuf; Cömert, Hüseyin (PERGAMON-ELSEVIER SCIENCE LTD, 2010)

The molecular geometry and vibrational frequencies of melaminium acetate acetic acid solvate monohydrate in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with ...