Çınar, Mehmet; Can, Sümeyra

Labetalol is an antihypertensive agent that possesses both α- and β-adrenergic blocking properties. This characteristic allows for its clinical use in both chronic hypertension and hypertensive emergencies. In this study, the FT-IR, FT-Raman, 1 H, 13 C, and DEPT-135 NMR spectra of labetalol hydrochloride (Labetalol HCl) were recorded and examined. Furthermore, the pharmacologically active (R, R) stereoisomer of labetalol was theoretically investigated using the B3LYP functional and the 6-311++G(d, p) basis set. The theoretically determined ground-state geometry of the molecule showed excellent agreement with experimental data reported in the literature. Using the obtained optimized structure, the vibrational spectra of the molecule were simulated, and the vibrational modes were assigned by evaluating them together with the experimental data. Nuclear Magnetic Resonance (NMR) analysis of the molecule was performed considering experimentally recorded values and calculations for gas phase, DMSO, and chloroform solvent environments, and the chemical shift values for each H and C atom were determined. Using Time-Dependent Density Functional Theory (TD-DFT) and Solvation Model based on Density (SMD) approaches, the UV-Vis spectra of the molecule were obtained in the gas phase and in four different solvent environments (ethanol, methanol, DMSO, and water). To better understand the electronic properties of the molecule, Frontier Molecular Orbitals (FMO), Molecular Electrostatic Potential Surface (MEPS), Hirshfeld surface analysis, Mulliken and Hirshfeld charge distributions, and Density States (DoS) analyses were performed. In addition, the non-linear optical (NLO) properties of the molecule were theoretically calculated, and the results showed that the molecule could be a promising NLO candidate.

İncele

Çınar, Mehmet; Alım, Bünyamin; Alım, Zuhal; Şakar, Erdem

In this study, the ground state molecular structure and spectroscopic features of cis- and trans-forms of capsaicin were investigated using DFT (B3LYP) invoking 6–311++G(d,p) basis set. The optimized geometry of capsaicin was determined for the isolated molecule in a vacuum, and then the vibrational spectra –IR and Raman-were obtained, and the assignments of fundamental vibrational modes were done. By applying the GIAO method, proton and carbon chemical shifts were computed for the gas and solvated phases. Besides using the TD-DFT, the Hirshfeld surface and Molecular Electrostatic Potential surfaces were obtained and evaluated to understand the electronic properties. The Total and partial density of state (TDOS and PDOS) spectra were also examined. All obtained computational results were compared with the previously reported experimental data. A high accuracy was obtained for the ground state geometrical structure, and thus, the vibrational frequencies especially lie on the finger print region are predicted also with a high correlation. Similarly, the optimization of chemical shift values calculated by considering solvent effects with experimental data were found as high R2 values of 0.9953 and 0.9455 for C and H atoms, respectively. This comparison shows that the DFT method precisely predicts capsaicin's molecular and spectroscopic characteristics.

AtıfScopus16·WoS16·OpenAlex15

İncele

Uçurum, Metin; Atıcı, Ümit; Çınar, Mehmet; Çolak, Murat

Kimyasal bileşimlerinde %2'den fazla karbon içeren demirli malzemeler grubuna yaygın olarak dökme demir malzemeleri denir. Karbon Eşdeğeri (CE), dökme demir üretiminde kullanılan farklı alaşım elementlerinin kombine etkilerini eşdeğer miktarda karbon ile ilişkilendiren, ağırlık yüzdesi olarak ampirik bir değerdir. İstatistiksel proses kontrol (SPC), çok popüler hale gelen kaliteli ve yüksek standartlı ürünler elde etmek için fabrikalarda yaygın olarak uygulanmaktadır. Bulanık proses kontrol analizi, X-R kontrol çizelgelerini kullanarak, bulanık teori ile geliştirilmiş daha gerçekçi sonuçlar veren bir tekniktir. Bu çalışma, bir gri dökme demir üretim hattı koşullarının, şartname ve kontrol sınırları dâhilinde olup olmadığını bulanık istatistiksel proses kontrol tekniği ile gözlemlemek için gerçekleştirilmiştir. Bulanık X-R grafikleri, 20 günlük üretim için GG25 gri dökme demir numunelerine uygulanmıştır. Sonuçlar, bulanık istatistiksel proses kontrol (SPC) yöntemlerinin bir dökümhaneye basitçe uygulanabileceğini göstermektedir

AtıfOpenAlex2·TR Dizin1

İncele