| مشخصات مقاله | |
| ترجمه عنوان مقاله | رفتارهای ساختاری 1.7 دی اکسا – اسپیرو (5.5) اندسان و مشابه دیتیا و دیسلنا در ارتباط با تاثیر آنومری : بررسی هیبرید DFT و تحلیل تفاسیر NBOو روش ab initio |
| عنوان انگلیسی مقاله | Conformational behaviors of 1,7-dioxa-spiro[5,5]undecane and its dithia and diselena analogs in relation to the anomeric effect: A hybrid-DFT, ab initio MO study and NBO interpretation |
| انتشار | مقاله سال 2011 |
| تعداد صفحات مقاله انگلیسی | 7 صفحه |
| هزینه | دانلود مقاله انگلیسی رایگان میباشد. |
| پایگاه داده | نشریه الزویر |
| نوع نگارش مقاله |
مقاله پژوهشی (Research article) |
| مقاله بیس | این مقاله بیس نمیباشد |
| نمایه (index) | scopus – JCR |
| نوع مقاله | ISI |
| فرمت مقاله انگلیسی | |
| ایمپکت فاکتور(IF) |
1.443 در سال 2017 |
| شاخص H_index | 80 در سال 2018 |
| شاخص SJR | 0.506 در سال 2018 |
| رشته های مرتبط | شیمی |
| گرایش های مرتبط | تجزیه |
| نوع ارائه مقاله |
ژورنال |
| مجله / کنفرانس | شیمی تئوری و محاسباتی – Computational and Theoretical Chemistry |
| دانشگاه | Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran |
| کلمات کلیدی | تاثیرات آنومری – NBO – مدلسازی ملکولی – 1.7 – دیوکسا – اسپیرو (5.5) آندکان |
| کلمات کلیدی انگلیسی | Anomeric effects, NBO, Molecular modeling, 1,7-Dioxa-spiro[5,5]undecane |
| شناسه دیجیتال – doi |
https://doi.org/10.1016/j.comptc.2011.07.014 |
| کد محصول | E11600 |
| وضعیت ترجمه مقاله | ترجمه آماده این مقاله موجود نمیباشد. میتوانید از طریق دکمه پایین سفارش دهید. |
| دانلود رایگان مقاله | دانلود رایگان مقاله انگلیسی |
| سفارش ترجمه این مقاله | سفارش ترجمه این مقاله |
| فهرست مطالب مقاله: |
| Outline Abstract Keywords 1. Introduction 2. Computational details 3. Results and discussion 4. Conclusion References |
| بخشی از متن مقاله: |
| Abstract NBO analysis, hybrid density functional theory (B3LYP/6-311+G**//B3LYP/6-311+G**) and ab initio molecular orbital (MP2/6-311+G**//B3LYP/6-311+G**) based methods were used to study the impacts of the anomeric effects (AE) associated with electron delocalization, total dipole differences and steric repulsion effects on the conformational properties of 1,7-dioxa-spiro[5,5]undecane (1), 1,7-dithia-spiro[5,5]undecane (2) and 1,7-diselena-spiro[5,5]undecane (3). Both methods showed the greater stability of conformations A (in which two heteroatoms having each an electron pair oriented antiperiplanar to the carbon–heteroatom bond) compared to their corresponding conformations B (with only one electron pair oriented antiperiplanar to the carbon–heteroatom bond) and C (without electron pair oriented antiperiplanar to the carbon–heteroatom bond). B3LYP/6-311+G** method showed that total Gibbs free energy difference (GC − GA and GB − GA) values (i.e. ΔGC–A and ΔGB–A) between conformations A, B and C decrease from compound 1 to compound 3. The NBO analysis of donor–acceptor (LP→σ*) showed that the AE is in favor of conformations A. The AEC–B, AEB–A and AEC–A values calculated (i.e. AEC–AEB, AEB–AEA, AEC–AEA) decrease from compound 1 to compound 3. The calculated total dipole moment values decrease from conformation A to conformation C. The calculated total dipole moment difference (μC − μB, μB − μA, μC − μA) values between conformations C, B and A increase from conformations C–B to C–A (i.e. ΔμC–B < ΔμB–A < ΔμC–A). However, the variations of the calculated ΔμC–B, ΔμB–A and ΔμC–A values are not in the same trend observed for the corresponding ΔG values. Therefore, the total dipole moment differences do not seem to be sufficient to account for conformation A preferences in compounds 1–3. Although total steric exchange energy (TSEE) values in conformations A of compounds 1–3 are smaller than those of their corresponding conformations B and C, the calculated Δ(TSEE) values between conformations A, B and C cannot explain the variations of the total energy differences (e.g., ΔGC–A and ΔGB–A) from compound 1 to compound 3. These findings led to the proposal that the AE, due to hyperconjugation effect, is a reasonable descriptor of the total energy differences between the various conformations of compounds 1–3 compared to the total dipole moment differences and steric effects. |