نتایج جستجو برای: nbo and nlo analysis
تعداد نتایج: 17270591 فیلتر نتایج به سال:
Abstract Density functional theory (DFT) was performed in the gas phase to investigate tautomerization and transitions efavirenz. The amide imidic tautomers' geometrical parameters are using B3LYP/6-31++G** M06-2X/ cc-pVTZ (-F). results showed that tautomer is more stable than phase. non-linear optical (NLO) properties of tautomers computed. Interestingly, forms may be an attractive compound en...
The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...
this research was conducted in two protect and destroy region in the middle zagros, in illam province. in order to identification of ecological species group and evaluate density of regeneration, effect of many factors such as protection, vegetation, physiographic factors, physical and chemical properties of soil in study locations were studied. to achieve these purpose number of 54 plots using...
abstract this study evaluates the iranian pre-university english textbook in terms of needs, objectives, content, and methodology. the study was designed on the qualitative- quantitative survey basis using interviews and questionnaires, a researcher-made textbook evaluation checklist and a needs analysis questionnaire. the textbook evaluation questionnaire was used in this study to elicit the ...
N–((2–Acetylphenyl)carbamothioyl)benzamide has been synthesized and characterized. The molecular conformation of the investigated compound is stabilized by C16–H16B⋅⋅⋅O2i (i: 1+x, y, z) intermolecular C14–H14⋅⋅⋅S1, N2–H2⋅⋅⋅O2, N2–H2⋅⋅⋅O1 intramolecular H–bonds. All DFT calculations have implemented at B3LYP level with 6–311G(d,p) basis set. optimized structure parameters compared experimental o...
esl/efl books play a crucial role in shaping language learners worldview of gender roles in society. the present study investigated the status of sexism in two sets of efl textbooks, one developed by non-native iranian authors (ili series) and the other by native authors (top notch series). first, two books from each series was selected randomly. then, a quantitative analysis was carried out wi...
1N-methyl-1S-methyl-2-nitroethylene (NMSM) is an important intermediate in the synthesis of anti-ulcer drug Ranitidine. NMSM is a push pull alkene equivalent to glycine possessing both electron-donating and withdrawing nitro group at both ends of olefinic bond. The solid phase FT-IR and FT-Raman spectra of NMSM have been recorded in the region 4000-400cm and 3500-100cm, respectively. The molecu...
nowadays enhancing critical thinking in learners is considered one of the foreign language teachers’ tasks due to its high position in foreign language classrooms. when it comes to selecting materials for language classrooms, there are obviously some criteria that teachers should apply. the present study aimed at a critical thinking based analysis of ten picture story books and ten folktales th...
in this work, a novel and fast method for direct analysis of volatile compounds (davc) of medicinal plants has been developed by holding a filament from different parts of a plant in the gc injection port. the extraction and analysis of volatile components of a small amount of plant were carried out in one-step without any sample preparation. after optimization of temperature, extraction time a...
نمودار تعداد نتایج جستجو در هر سال
با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید