Theoretical Studies of Solvent Effects on the Electronic Properties of 1, 3-Bis [(Furan-2-yl) Methylene] Urea and Thiourea
نویسندگان
چکیده مقاله:
The synthesis and characterization of 1, 3-bis [(furan-2-yl) methylene] urea (BFMU) and 1, 3-bis [furan-2-yl) methylene] thiourea (BFMT) have been reported by our research team. The effects of solvents polarity on their electronic transition energies (HOMO-LUMO) and associated qualitative structure activity relationship parameters (i.e. log P, ionization energies and global hardness) were investigated in this study. The lower HOMO-LUMO energy gap values of BFMT (3.42 - 3.76 eV) in the solvents of choice (water, ethanol, toluene and dimethylsulphoxide) is an indication of higher distribution of charges and probability of higher activities of BFMT relative to BFMU with energy gap in the range: 4.27 - 4.54 eV. From the frontier molecular orbital study of BFMU, the HOMO centers over the entire molecule. However, the π- electrons of the LUMO are also over the entire molecule except one of the furan rings. Similar trends was observed for the HOMO of BFMT with electron delocalization excluding one of the furan ring, while the LUMO π- electrons system are more localized on the C=N, C=O and C-S bonds than the furan rings. These attest to the charge transfer (CT) characteristic properties of the compounds in the studied solvents. The logPoctanol/water values for the studied compounds which are less than 3, pointed to their usefulness in industrial development especially for agrochemical products.
منابع مشابه
investigation of the electronic properties of carbon and iii-v nanotubes
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولthe effects of planning on accuracy and complexity of iranian efl students’ written narrative task performance
this study compared the different effects of form-focused guided planning vs. meaning-focused guided planning on iranian pre-intermediate students’ task performance. the study lasted for three weeks and concentrated on eight english structures. forty five pre-intermediate iranian students were randomly assigned to three groups of guided planning focus-on-form group (gpfg), guided planning focus...
15 صفحه اولthe effects of time planning and task complexity on accuracy of narrative task performance
هدف اصلی این تحقیق بررسی تاثیر برنامه ریزی زمانی، هم چنین افزایش میزان پیچیدگی تکالیف در نظر گرفته شده بصورت همزمان، بر دقت و صحت و پیچیدگی عملکرد نوشتاری زبان آموزان می باشد. بدین منظور، 50 نفر از دانش آموزان دختر در رده ی سنی 16 الی 18 سال به عنوان شرکت کنندگان در این زمینه ی تحقیق در نظر گرفته شدند و به دو گروه آزمایشی و کنترل بصورت اتفاقی تقسیم شدند. اعضای گروه آزمایشی هر دو تکلیف ساده و پی...
Effect of Solvent polarities on the molecular properties of 2-(2-nitrovinyl) furan
This study investigated the effects of solvents’ polarities on the geometry and electronic properties of 2-(2-nitrovinyl) furan, (NVF). The investigation was carried via theoretical approach, using an ab-initio [Hartree Fock (HF/6-31G*)] and Density Functional Theory (DFT/B3LYP/6-31G*).The properties investigated are optimized structures, energy gaps (ELUMO – EHOMO) and as...
متن کاملthe effects of previewing and providing background knowledge on iranian university efl learners’ comprehension of literary and academic texts
abstract poor reading comprehension can result in failure in using references, benefiting from professional gatherings and resources, keeping up with the growing body of knowledge in the virtual world of the internet, and failing to achieve in efl programs. the purpose of the present quasi-experimental study was to explore the effects of background knowledge and previewing narrative and expos...
15 صفحه اولthe effect of the utilization of electronic dictionaries on depth and breadth of vocabulary knowledge: a case of iranian efl learners
مطالعه حاضر تلاشی است برای بررسی تأثیرات به کارگیری فرهنگ لغات ، یکی از مهمترین ابزارهای یادگیری واژگان درفراگیری زبان خارجی، بر روی دانش لغوی. دراین تحقیق فرهنگ های الکترونیکی در قیاس با فرهنگ های چاپی مورد بررسی قرارگرفته اند که آیا این فرهنگ ها تاثیرقابل توجهی بر روی دوبعد کمی و کیفی دانش لغوی یعنی عمق و گستره لغات می گذارند. همچنین مشخص گردیده است که آیا تفاوت قابل ملاحظه ای میان عمق و گستر...
15 صفحه اولمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ذخیره در منابع من قبلا به منابع من ذحیره شده{@ msg_add @}
عنوان ژورنال
دوره 15 شماره 3&4(fall& winter 2018)
صفحات 115- 125
تاریخ انتشار 2018-12-01
با دنبال کردن یک ژورنال هنگامی که شماره جدید این ژورنال منتشر می شود به شما از طریق ایمیل اطلاع داده می شود.
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023