Stability, reactivity, and aromaticity of compounds of a multivalent superatom.
نویسندگان
چکیده
In this article, we analyze the stability, reactivity, and possible aromatic behavior of two recently reported clusters (Reveles, J. U.; Khanna, S. N.; Roach, P. J.; Castleman, A. W., Jr. Proc. Natl. Acad. Sci. 2006, 103, 18405), viz., Al(7)C(-) and Al(7)O(-) in the light of the principles of the maximum hardness and minimum electrophilicity as well as the nucleus-independent chemical shift values. Stability of these clusters in the context of addition/removal of an electron or an Al atom is now clearly understood.
منابع مشابه
DFT Study of the Six-Membered Heterocyclic SinN6-nHn (n = 0-6): Stability and Aromaticity
One main group of organic chemistry is related to the aromatic compounds. In the present work, we replaced the CH group of benzene by silicon and nitrogen analogues. Then, Density functional theory (DFT) calculations were carried out for six-membered heterocyclic Si-N aromatic rings. Full geometry optimizations were performed in gas-phase, and at B3LYP level using 6-311++G(d,p) and CBSB7 basis ...
متن کاملReactivity and aromaticity of hexasiline derivatives Si6XH5 (X = H, F, Cl, Br, COOH, NO2, NH2, CH3 and tBu)
During recent years, the silicon organic-inorganic compounds play the key role in medicinal chemistry and pharmaceutical industry. This is because of their similar chemical properties with carbon compounds. The second reason is related to their easy transfer from the cell membranes. So, molecular simulation and study the properties of novel organosilicon compounds can be more important. From th...
متن کاملA theoretical study about Substituted effect in current ring and aromaticity with NICS index in nano carrier Xylometazoline drug
Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Due to its sympathomimetic effects, it should not be used by people with high blood pressure...
متن کاملInvestigating the Effect of Changes of Halogenated Compounds on the Aromaticity Flow (NICS) of Composite Rings 5-fluorophenyl-1, 3, 7, 9-tetra methylpyrido [2,3-: d [d-5,6 dipyrimidine -2, 4, 6 and 8 tetron
In the combination of 5-fluorophenyl-1, 3, 7, 9-tetra methylpyrido [2, 3, d, d, 5, 6 dipyrimidine -2, 4, 6, and 8 tetron, there are 4 rings, respectively, ring that is attached to the halogen ring A and, respectively, a ring The lower and the right to the left of the ring A are called C, B, and D. Calculations and studies show that the amount of aromatics in halogen-ring A in all cases has the ...
متن کاملInvestigating the Effect of Changes of Halogenated Compounds on the Aromaticity Flow (NICS) of Rings 5-fluorophenyl-1, 3, 7, 9-tetra methylpyrido [2,3] [d-5,6 dipyrimidine -2, 4, 6 and 8 tetron
In the combination of 5-fluorophenyl-1, 3, 7, 9-tetra methyl pyrido [2, 3, d, d, 5, 6 di pyrimidine -2, 4, 6, and 8 tetron, there are 4 rings, respectively, ring that is attached to the halogen ring A and, respectively, a ring The lower and the right to the left of the ring A are called C, B, and D. Calculations and studies show that the amount of aromatics in halogen-ring A in all cases has th...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The journal of physical chemistry. A
دوره 111 43 شماره
صفحات -
تاریخ انتشار 2007