Aromatic Borozene
نویسندگان
چکیده
Based on our comprehensive theoretical investigation and known experimental results for small boron clusters, we predict the existence of a novel aromatic inorganic molecule, B12H6. This molecule, which we refer to as borozene, has remarkably similar properties to the well-known benzene. Borozene is planar, possesses a large first excitation energy, D3hsymmetry, and more importantly is aromatic. Furthermore, the calculated anisotropy of the magnetic susceptibility of borozene is three times larger in absolute value than for benzene. Finally, we show that borozene molecules may be fused together to give larger aromatic compounds with even larger anisotropic susceptibilities.
منابع مشابه
Probing Aromaticity of Borozene Through Optical and Dielectric Response: A Theoretical Study
In this work, we report electronic structure calculations aimed at computing the linear optical absorption spectrum and static dipole polarizablity of a newly proposed boron-based planar aromatic compound borozene (B12H6). For the purpose, we use the semiempirical INDO model Hamiltonian, accompanied by large-scale correlation calculations using the multi-reference singles-doubles configuration-...
متن کاملAb Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings have been studied by means of first principles calculations based on the generalized-gradient approximation of the density functional theory. Moreover, a semiempirical tight-binding model has been appropriately calibrated for transport calculations on these clusters. Results show that the pure...
متن کاملComparative Evaluation of the Essential Oils Derived from Aromatic Waters of Three Thyme Species Cultivated in Semnan
Background: The genus Thymus is a perennial and aromatic plant and belongs to Lamiaceae family. The essential oils of these plants are used for the treatment of mouth and throat mucosal inflammation, catarrh and respiratory disorders and as antioxidant and antiseptic. Objective: The purpose of this study was to compare chemical composition of the essential oils derived from aromatic waters of ...
متن کاملالگوی تفرق ژن عطر در برنج و انتخاب مولکولی برای آن
Rice is the staple food in Iran. Aroma is a character that has an important role in consumer’s preference and rice price. In this research, inheritance of aroma in F2 generation of crosses between aromatic Sang Tarom with Neda and Nemat non-fragrant varieties was investigated. In this study, along with phenotypic evaluation based on alkaline test from leaf samples, the genetic evaluation was co...
متن کاملConductometric Study of the Thermodynamics of Micellization of Sodium dodecylsulfate (SDS) in the Presence of Some Aromatic Ammonium Salts
The effect of three organic aromatic salts - Phenyltrimethylammonium (PhTMAB), benzyltrimethylammonium (BzTMAB) and benzyltrimethylammonium (BzTEAB) bromides - on the micellization of sodium dodecylsulfate has been investigated by conductometric method. The critical micelle concentration (CMC) values were found to decrease with increase in the concentration of the aromatic ammonium salts. Therm...
متن کامل