Molecular Structure Optimization Energy and IR Calculations Of Photochemical Generated Chromium Metal Carbonyl using the Density Function Theory (DFT) Method

الموضوعات

علوم تطبيقية وتكنولوجية

الملخص

The Geometries, electronic structures and vibration frequencies of Cr(CO)6, Cr(CO)5pip, were studied using the Hartree-Fock and B3LYP density functional level of theory combined with various basis sets. These methods have been implemented in the Gaussian 98 program. Comparison with experimental data shows that density functional theory with triple-split-valence polarized 6-311G (D) basis set gives good results for the structures and vibration frequencies of such compounds. The discrepancy between experimental and theoretical values results from the description of the wave function by a finite number of functions (basis sets). This introduces an approximation into the calculations since an infinite number of Gaussian functions would be needed to describe the wave function exactly. The same calculations have been performed on a series of carbonyl chromium complexes, of the type trans-(chlorobenzene)- (L)Cr(CO)4, where L = CO, PH3, PCl3 and PF3. The aim of this project is to explore the effect of these ligands on the Cr-Cl bond. The influences of the L ligands on the properties of these complexes are compared with the behavior of the carbonyl complex Cr(CO)6. The largest effect observed on the Cr-Cl bond is when L = CO. As the π back-bonding ability of the ligand Trans to chlorobenzene increases, the Cr-Cl bond distance increases. This effect in the octahedral complexes is similar to the Trans effect in square Planar complexes. The calculated IR frequencies in these complexes are in good agreement with the reported experimental IR values.

روابط وملفات

التعريف والنوع

رقم الوثيقة

073e4e7c-6e8c-4e3c-9bdd-5e3f60c5bd56

رقم العقد

0

نوع الوسائط

Crawler

نوع المحتوى

الرسائل العلمية

صيغة المصدر

رسائل ماجيستير

نوع الملف

pdf text

أسماء الملفات

57818_1.pdf

بيانات النشر

ألقاب المؤلفين

[{"name_ar":"Hani Awad","title_ar":"اشراف","title_en":"Supervision"},{"name_ar":"Zuhair Shalaldeh","title_ar":"اعداد","title_en":"Preparation"}]

اللغة

English

المصدر والدورية

اسم المصدر

Molecular Structure Optimization Energy and IR Calculations Of Photochemical Generated Chromium Metal Carbonyl using the Density Function Theory (DFT) Method

المحتوى والصفحات

عدد الصفحات

0

إشراف وإعداد

الإشراف

Hani Awad

الإعداد

Zuhair Shalaldeh

الاقتباسات الببليوغرافية