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Koblova, E A; Saldin, V I; Ustinov, A Yu, E-mail: les@ich.dvo.ru2017
AbstractAbstract
[en] The geometric, energetic, spectral and electronic properties of various isomers of B12HC...(NF2)12-C... 2− anion complex with x = 9 − 12 have been studied using Density Functional Theory (B3LYP/6-311++G**). It was shown that the most stable isomers are characterized by the preference to form the most symmetric structures with uniformly distributed charge densities. However, when replacing a hydrogen atom with difluoramino group, an inductive effect occurs. NF2 group pulls a part of electron density that leads to the polarization of the boron core. Blue shifts in the IR spectrum compared to the vibrations of the free radical NF2 ranging from 5 to 69 cm−1 for the most stable isomers with the minimum total energy are characteristic and points to the stability of B12HC...(NF2)12-C... 2− anions. The obtained results broaden the idea of aromaticity of B12H12 2− anion and will be useful in synthesis of new B12H12 2− derivatives. (paper)
Source
NMCI2016: 1. international conference on new material and chemical industry; Sanya (China); 19-21 Nov 2016; Available from http://dx.doi.org/10.1088/1757-899X/167/1/012013; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Literature Type
Conference
Journal
IOP Conference Series. Materials Science and Engineering (Online); ISSN 1757-899X;
; v. 167(1); [7 p.]

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