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Browsing Fizik / Physics by Author "Hacer Pir Gumus"

Now showing items 1-4 of 4

A theoretical study on 2-chloro-5-(2-hydroxyethyl)-4-methoxy-6-methylpyrimidine by DFT/ab initio calculations

Hacer Pir Gumus; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (DE GRUYTER OPEN LTD, 2015)

Quantum chemical calculations have been performed to study the molecular geometry, H-1 and C-13 NMR chemical shifts, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties of the 2-chloro-5-(2- ...
A Theoretical Study on Structural, Spectroscopic, Electronic and Nonlinear Optical Properties of 1-[(E)-{[4-(Morpholin-4-Yl)Phenyl]Imino}Methyl]Naphthalen-2-Ol

Hacer Pir Gumus; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf; Erdogan Tarcan (SPRINGER, 2016)

Density functional theory calculations on ground state molecular geometry, stable conformers, and vibrational wavenumbers for 1-[(E)-{[4-(morpholin-4-yl)phenyl]imino}methyl]naphthalen-2-ol (MPIMN) molecule were performed ...
Effects of donor-acceptor groups on the structural and electronic properties of 4-(methoxymethyl)-6-methyl-5-nitro-2-oxo-1, 2-dihydropyridine-3-carbonitrile

Hacer Pir Gumus; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2014)

Quantum chemical calculations on the geometric parameters, harmonic vibrational wavenumbers and H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts values of 4-(methoxymethyl)-6-methyl-5-nitro-2-oxo-1,2-dihydro ...
Theoretical Investigations on Nonlinear Optical and Spectroscopic Properties of 6-(3,3,4,4,4-Pentafluoro-2-hydroxy-1-butenyl)-2,4-pyrimidinedione: An Efficient NLO Material

Hacer Pir Gumus; Tamer, Ömer; Avcı, Davut; Erdogan Tarcan; Atalay, Yusuf (MAIK NAUKA/INTERPERIODICA/SPRINGER, 2014)

In this study, quantum chemical calculations of geometric parameters, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties, vibrational frequencies, H-1 and C-13 NMR chemical shifts of the title ...