Nghiên cứu được tiến hành nhằm tìm hiểu thực trạng stress, lo âu ở lái xe khách đường dài và mối liên quan với tai nạn giao thông. 200 nam tuyến cố định tỉnh tuổi đời trung bình là 40,9±5,6 nghề 12,4±5,6 năm đã tham gia nghiên cứu. Các phân tích đặc điểm công việc; đánh giá mức stress bằng thang SAS, kiểm soát tại nơi làm việc AIS, test Zung hồi số liệu thông trong 3 tục doanh nghiệp.Kết quả ch...

The moleculer geometric optimization of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one compound was obtained using HF method and B3LYP, B3PW91 functionals in DFT at the 6-31G(d,p) basis sets. experimental spectral investigations molecule performed FT-IR values 1H/13C-NMR chemical shifts. Computational IR data determined Veda4f program. The...

The computational modelling supported by experimental results can explain the molecular structure, vibrational assignments, reactive sites and several structural properties. In this context, spectroscopic (FT-IR, FT-Raman NMR) analysis, electronic properties (HOMO LUMO energies) structure of pyrimethamine (Pyr) were investigated density functional theory (DFT) method associated with three level...

Abstract The 13 C NMR chemical shifts of the three Edaravone tautomers (keto, enol, and amine) were calculated using a combined molecular mechanics (Pcmod 9.1/MMFF94) ab initio (GIAO (B3LYP/DFT, 6–31 + G(d)) model. This method gave such good agreement with experiment that assignment complex spectrum in solution, which is mixture could be made. has been attempted previously by various methods di...

3-chloro-2-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}pyridine (HL) was prepared and its structure elucidated by LC/MS-MS, 1H 13C-NMR, UV-Vis, elemental analysis, FT-Raman FT-IR. All theoretical calculations optimized geometry were obtained from the 6-31G(d,p) basis set calculations. Calculated scaled data of molecule compared with observed FT-IR spectroscopic data. The chemical shifts H...