Theoretical investigations are performed by DFT method of B3LYP/6-31G+(2d,p) and B3LYP/6-311G+(2d,p) basis sets for three carbonyl thiourea compounds, namely N-[(2,6Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound I), N-[(3-Ethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound II) and 2,2-Diphenyl-N-{[2(trifluoromethyl)phenyl]carbamothioyl}acetamide (Compound III). Theoretical ...

The study of the minimum Born–Oppenheimer structures of the protonated water clusters, H2O nH, is performed for n=20 and 21. The structures belonging to four basic morphologies are optimized at the Hartree–Fock, second-order many-body perturbation theory and coupled cluster level, with the 6–31G, 6-31G , and 6-311G basis sets, using the parallel ACES III program. The lowest energy structure for...

8-chloro-3-((3-chlorobenzyl)thio)-[1,2,4]triazolo[4,3-a]pyridine was synthesized and recrystallized from EtOH. The compound was characterized by 1H NMR, 13C NMR, FTIR, MS, elemental analysis and X-ray diffraction. The compound was crystallized in the monoclinic space group P2(1)/c with a = 8.1992(5), b = 21.7731(12), c = 7.8454(6) Å, α = 90, β = 108.421(7), γ = 90°, V = 1328.81 (15)Å3, Z = 4 an...

ةصلاخلا Allopeas gracilis is recorded for the first time in southern Iraq. It was collected from two localities (Abu-Al Khaseeb region and Hareer region) from Basrah city. ضرلاا عقوقلا نم ةنيع نورشعو نامث ي Allopeas gracilis مت للاخ ةرصبلا ةنيدم ،ريرح ةقطنم و بيصخلا وبا ةقطنم نم اھعمج ناسين رھش 2008 راذاو 2008 يلاوتلا ىلع . ليجستلا اذھ ربتعي دعب ةرصبلا ةنيدم نم ةيضرلاا عقاوقلا نم ثلاثلا Monacha...

A neural-network-based approach was applied to correct the systematic deviations of the calculated heats of formation for 180 organic molecules and led to greatly improved calculation results compared to the first-principles methods [J. Chem. Phys. 119 (2003) 11501]. In this work, this neural network approach has been improved by using new descriptors obtained from natural bond orbital analysis...

Conformational analyses on 2-substituted (methoxy, vinyloxy, and acetoxy) methylenecyclohexanes have been performed computationally with HF, B3LYP, PBE0, and MP2 and the 6-31G(d) basis set. The global minimum for the methoxy substituent is an axial conformer. For the vinyloxy substituent, except with PBE0, an axial conformer is determined as the global minimum. The acetoxy substituent prefers t...

The thermal (E)/(Z)-isomerization of 3-methyl-4-pyrimidinimine, 3MePMI, has been studied in the gas phase at MP2/6-31G* and with the inclusion of medium effects using the polarizable continuum method, PCM(MP2/6-31G*), and the solvation model density method, SMD(MP2/6-31G*). For the free molecule and for 3MePMI in each of 14 solvents, the structures were determined of the (E)- and (Z)-isomers, o...

The relative stabilities of the nine possible isomers for C80O based on C80(D5d) were investigated via density function theory (DFT) at B3LYP/6-31G(d) level. The most stable geometry of C80O is predicted to be 23,24-C80O, where an annulene-like structure is formed. The stretching vibration frequencies of the C=C bonds in the IR spectrum of C80O compared with those of the C=C bonds in the IR spe...

پژوهشگران اخیراً پنل‌های چندلایه‌ی متشکل از الوارهای متقاطع چوبی (C‌L‌T) را به عنوان یکی مناسب‌ترین ماده‌های ساختمانی دارای کمترین اثرات منفی زیست محیطی معرفی کرده‌اند. در طرح سازه‌ی ترکیبی فولادی ـ ارائه شده پژوهش حاضر، قاب ساختمان نوع بوده و برای کف‌ها دیوارهای برشی سازه افقی قائم C‌L‌T استفاده است. جهت بررسی عملکرد سیستم ای پیشنهادی، یک ۶ طبقه با دو باربر جانبی شامل: الف) خمشی متوسط دیافراگم ...