In this study, the molecular geometry of 4-Cyanostyrene molecule was optimized by using the Hartree-Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set in the ground state. After the optimization, infrared vibration bands of 4-Cyanostyrene molecule were calculated by using the Hartree-Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set. The theoretically calculated vibrational frequencies were multiplied by a scalar factor to correlate to experimental results. These theoretically obtained frequencies were compared exactly with the experimental results of 4-Cyanostyrene. All calculated frequencies were discussed. Finally, the correlation graphs of the theoretical and experimental results were obtained. The results were seen to be quite compatible with each other.
The infrared vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline (4H3CN7CLQ) molecule in the solid phase were download from the NIST Chemistry WebBook. In order to calculate the frequency of molecular vibrations the 4H3CN7CLQ molecule was optimized in the HF and DFT theories in the basic case. All frequencies calculated with HF/6-311G(dp) and DFT/B3LYP/6-311G(dp) were scaled to 0.9085 and 0.9669, respectively. All calculations were not limited and performed on a personal computer using GaussView visualization and GAUSSIAN09 program package. The frequencies values obtained by scaling were compared with the experimental values one by one. Correlation graphs were drawn between experimental and theoretical values. However, some modes of vibration frequencies are also provided. The frequency values obtained from the HF and DFT methods are seen in good agreement with the experimental data.Keywords: 4-hydroxy-3-cyano-7-chloro-quinoline, IR, HF, DFT 4-hidroksi-3-siyano-7-kloro-kinolin'in Yoğunluk Fonksiyon Teorisi ve Hartre Fock ile titreşim spektrumunun hesaplanması ÖZ 4 -hidroksi -3-siyano -7-kloro -kinolin (4H3CN7CLQ) molekülünün katı fazdaki kızılötesi titreşim spektrumu, NIST Chemistry Web sayfasından alındı. Moleküler titreşimlerin frekansını hesaplamak için, temel durumda HF ve DFT teorilerinde 4H3CN7CLQ molekülünün optimizesi yapıldı. HF / 6-311G (dp) ve DFT / B3LYP / 6-311G (dp) ile hesaplanan tüm frekanslar sırasıyla 0.9085 ve 0.9669 ile ölçeklendirildi. Tüm hesaplamalar sınırlandırılmadan GauusView ve GAUSSIAN09 paket programı kullanılarak kişisel bilgisayarda yapıldı. Ölçekleme ile elde edilen frekans değerleri, deneysel değerlerle bire bir karşılaştırıldı. Deneysel ve teorik veriler arasında korelasyon grafikleri çizildi. Bununla birlikte bazı titreşim frekanslarının şekilleri verilmiştir. HF ve DFT yöntemlerinden elde edilen frekans değerlerinin deney verileri ile iyi uyum içinde olduğu görülmektedir.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.