Hacer GÜMÜŞ PİR, ÖMER TAMER, DAVUT AVCI, Yusuf ATALAY

4-(Metoksimetil)-1,6-dimetil-2-okso-1,2-dihidropiridin-3-karbonitril molekülünün teorik olarak incelenmesi

Bu çalışmada, 4-(metoksimetil)-1,6-dimetil-2-okso-1,2-dihidropiridin-3-karbonitril [C10H12N2O2] molekülünün geometrik parametreleri, harmonik titreşim dalga sayıları ve 1 H and 13C nükleer magnetik rezonans (NMR) kimyasal kaymalarının kuantum kimyasal hesaplamaları temel seviyede HF ve DFT/B3LYP metodları kullanılarak hesaplandı. Optimize edilmiş moleküler yapıların sonuçları sunuldu ve deneysel değerler ile karşılaştırıldı. Gözlemlenen ve hesaplanan değerler arasında iyi bir uyum bulundu. Ek olarak, lineer olmayan optik (NLO) analizi, öncü moleküler bağ enerjisi, termodinamik parametreler, moleküler yüzeyler, Mulliken, APT ve NBO yükleri HF ve DFT kuantum kimyasal hesaplamaları kullanılarak incelendi.

Theoretical investigation of 4-(methoxymethyl)-1,6-dimethyl-2-oxo-1,2- dihydropyridine-3-carbonitrile molecule

In present study, quantum chemistry calculations of geometric parameters, harmonic vibrational wavenumbers and the 1 H and 13C nuclear magnetic resonance (NMR) chemical shifts values of 4-(methoxymethyl)-1,6-dimethyl-2-oxo-1,2- dihydropyridine-3-carbonitrile [C10H12N2O2] molecule in the ground state were calculated using HF/6-311++G(d,p) and DFT/B3LYP/6-311++G(d,p) methods. The results of the optimized molecular structure were presented and compared with the experimental values. The observed and the calculated values were found to be in good agreement. In addition, nonlinear optical (NLO) analysis, the molecular frontier orbital energies, thermodynamic parameters, molecular surfaces, Mulliken, APT and NBO charges were investigated using HF and DFT quantum chemical calculations.

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