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Browsing by Subject "NMR"

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First and second order hyperpolarizabilities of flavonol derivatives: A density functional theory study

Tamer, Omer; Simsek, Merve; Avci, Davut; Atalay, Yusuf (2022)

In this study, seventeen flavonol derivatives (1-17) were evaluated with regard to their first-and second-order hyperpolarizability parameters. For this purpose, the molecular geometries of 1-17 were optimized by using ...
Molecular modelling, spectroscopic characterization and nonlinear optical analysis on N-Acetyl-DL-methionine

Gunay, N.; Tamer, O.; Avci, D.; Tarcan, E.; Atalay, Y. (SOC MEXICANA FISICA, 2020)

In this present methodical study, besed on the density functional theory (DFT), the first-principles calculations have been employed successfully to study the structural and electronic properties of N-acetyl-DL-methionine ...
Molecular Structure and Vibrational and Chemical Shift Assignments of 2α,8-Dihydroxy-1β-Methoxy-P-Menthane By Dft And Ab Initio Hf Calculations

C. Uyanık; K. Esmer; D. Avcı; E. Tarcan; T. Çelik; Y. Atalay (Sakarya Üniversitesi Fen Edebiyat Fakültesi, 2008)

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values and several thermodynamic parameters of 2α,8-Dihydroxy-1β-methoxy-p-menthane in the ground state were ...
Structural, Spectroscopic, Electronic Analysis with Nonlinear Optical Activity of L-Methionine L-Methioninium Hydrogen Maleate: A DFT Study

Unal, A.; Okur, M.; Atalay, Y. (PLEIADES PUBLISHING INC, 2020)

The molecular structure parameters, vibrational wavenumbers,H-1 NMR and(13)C NMR chemical shifts of L-methionine L-methioninium hydrogen maleate (LMLMHM) were carried out by using density functional theory (DFT) B3LYP and ...
The effect of spin-orbit interaction on superconductivity in the filled skutterudites MPt4Ge12(M=Ba, Sr and Th)

Uzunok, H. Y.; Tutuncu, H. M.; Karaca, Ertugrul; Srivastava, G. P. (TAYLOR & FRANCIS LTD, 2020)

Ab initio pseudopotential calculations have been conducted for the superconducting filled skutterudite compounds BaPt4Ge12, SrPt4Ge12, and ThPt4Ge12 in order to explore the effect of spin-orbit interaction(SOI) by using ...