| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| Ab initio calculations indicate that complexation of MoO2-4 & CrO2-4 with glysine and alanine produced more stable compounds for molybdenum. The present studies show the ground state energies of molybdenum complexes are lower than chromium complexes in the same cases, also the values ΔH, ΔG, Kth, natural bond orbital (NBO) calculations and comparing of bond length are compatible with these results. Their structures hold tetrahedral geometry, the bond length of M -O bonds in chromium complexes is smaller than molybdenum complexes. The maximum multiple bonds of M-O exist in the order MoO2-4 & CrO2-4. Also the stabilities of these structures have the same ordering. So, considering the stabilities of these compounds depends on the further providing of the ability of oxygen- metal to form multiple bonds. All calculations have been done in gas phase. The calculations for C, H, N, O atoms have been performed by the standard 6-31G* Basis set and for Cr,Mo standard LANL2DZ basis sets have been considered. All system have been optimized at Hartree Fock ( HF ) and Density Functional Theory (DFT ) by the GAUSSIAN 98. © Research India Publications. |
| Anahtar Kelimeler |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | International Journal of Applied Chemistry |
| Dergi ISSN | 0973-1792 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2008 |
| Cilt No | 4 |
| Sayı | 3 |
| Sayfalar | 171 / 178 |
| Makale Linki | https://go.gale.com/ps/i.do?id=GALE%7CA215925131&sid=googleScholar&v=2.1&it=r&linkaccess=abs&issn=09731792&p=AONE&sw=w&userGroupName=anon%7E68ce4ac9&aty=open-web-entry |
