Cis ve Trans Formundaki 5-Floropirimidin-2-Karboksilik Asit Molekülünün DFT/TD-DFT ve NBO Analizleri

Yıl 2020, , 120 - 129, 13.03.2020

Nihal Kuş , Saliha Ilıcan

https://doi.org/10.17798/bitlisfen.589441

Öz

5-Floropirimidin-2-karboksilik asit molekülünün
kararlı durumları, baz setlerine difüz fonksiyonları eklenerek, DFT/B3LYP fonksiyonu
ile hesaplandı. C-C-O-H dihedral açısına bağlı olarak molekülün minimum düzeyde
cis ve trans olarak iki konformasyona sahip olduğu bulundu. Her iki
konformasyon için infrared (IR) spektrum analizi yapılmıştır. Zamana bağlı
yoğunluk fonksiyonel teorisi hesaplarından (TD-DFT) uyarılmış enerji
düzeylerinin singlet ve triplet enerjileri belirlenmiştir. Fock matrisinin
ikinci dereceden pertürbasyon teorisi ile yapılan doğal bağ orbital analizleri
(NBO) ile stabilizasyon enerjileri, ve HOMO-LUMO alt ve üst aralıklarına bağlı enerjileri
hesaplanmıştır. Ayrıca moleküle ait C-C ve C-N bağ uzunlukları kullanılarak
halkaya ait HOMA (Harmonik osilatörde aromatikliğin ölçüsü) dizini bulunmuştur.

Anahtar Kelimeler

5-Floropirimidin-2-Karboksilik Asit, DFT/TD-DFT, NBO, HOMO-LUMO

Kaynakça

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