The structure and spectroscopic properties of C30H10 as a new buckybowl: DFT and TD-DFT study

The structure and spectroscopic properties of C30H10 as a new buckybowl: DFT and TD-DFT study

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The structure and spectroscopic properties of C30H10 as a new buckybowl: DFT and TD-DFT study دارای 3 صفحه می باشد و دارای تنظیمات در microsoft word می باشد و آماده پرینت یا چاپ است

فایل ورد The structure and spectroscopic properties of C30H10 as a new buckybowl: DFT and TD-DFT study کاملا فرمت بندی و تنظیم شده در استاندارد دانشگاه و مراکز دولتی می باشد.

توجه : در صورت  مشاهده  بهم ريختگي احتمالي در متون زير ،دليل ان کپي کردن اين مطالب از داخل فایل ورد مي باشد و در فايل اصلي The structure and spectroscopic properties of C30H10 as a new buckybowl: DFT and TD-DFT study،به هيچ وجه بهم ريختگي وجود ندارد


بخشی از متن The structure and spectroscopic properties of C30H10 as a new buckybowl: DFT and TD-DFT study :

سال انتشار : 1395

نام کنفرانس یا همایش : دومين کنفرانس بين المللي يافته هاي نوين پژوهشي در شيمي و مهندسي شيمي

تعداد صفحات : 3

چکیده مقاله:

In this work, C30H10 properties as a new nanostructure were studied by using B3LYP method and 6-311++G(d,p) basis set. All of the structural properties were computed by DFT and time-dependent density functional theory (TD-DFT). The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were described which revealed the different charge transfer possibilities within the molecule. The chemical shifts (, ppm) were predicted for 1H and 13C atoms using GIAO method. Natural bond orbital (NBO) analysis was carried out to picture the charge transfer between the localized bonds and lone pairs. The Fukui function (FF) for local reactivity of C30H10 was calculated and several thermodynamic properties (partition function, Cp, Cv, entropy and enthalpy) at room temperature were calculated.

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با سلام،محصول دانلودی The structure and spectroscopic properties of C30H10 as a new buckybowl: DFT and TD-DFT study آماده ارائه به جویندگان عزیز میباشد.با کلیک روی دکمه ادامه مطلب به صفحه توضیحات کامل The structure and spectroscopic properties of C30H10 as a new buckybowl: DFT and TD-DFT study و بررسی کامل هدایت میشوید

The structure and spectroscopic properties of C30H10 as a new buckybowl: DFT and TD-DFT study