Chemical functionalization of boron nitride nanotube via the 1,3-dipolar cycloaddition reaction of azomethine ylide: a quantum chemical study

被引：0
作者：
Hossein Roohi
Mahjoubeh Jahantab
Shima Rahmdel Delcheh
Bahareh Pakdel Khoshakhlagh
机构：
[1] University of Guilan,Department of Chemistry, Faculty of Science
来源：
Structural Chemistry | 2015年 / 26卷
关键词：
Functionalized BNNT; Band gap; Electronic properties; Azomethine ylide; NBO;
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学科分类号：
摘要：
The first principle exploration at the M05-2X/6-31+G(d,p) level was performed to investigate the chemical functionalizations of (6,0) zigzag single-walled BNNT via the 1,3-dipolar cycloaddition reaction of azomethine ylide. Two types of functionalized BNNTs (D and A complexes) were found in the reaction between 2-methoxy-N,N-dimethylethanamine (MDE) and BNNT. It is energetically favorable for the MDE functional group to interact with the B–N bonds slanted to the tube axis (in D-type complexes). The configuration of the lowest minimum energy corresponds to geometry D1, which the functional group interacts with the end of N-terminated BNNT. The results show that the functionalization of BNNT by MDE functional group is accompanied by a decrease in the band gap, so that this decrease in A complexes is greater than that in the corresponding D ones. Also, the results obtained by natural bond orbital analysis showed that the charge transfer occurs from nanotube to MDE functional group.
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页码：749 / 759
页数：10
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[1]  
White CT(2005)Fundamental properties of single-wall carbon nanotubes J Phys Chem B 109 52-65
[2]  
Mintmire JW(2005)Theoretical interpretation of different nanotube morphologies among Group III (B, Al, Ga) nitrides Chem Phys Lett 408 145-149
[3]  
Zhang M(1995)Boron nitride nanotubes Science 269 966-967
[4]  
Su Z-M(1994)Theory of graphitic boron nitride nanotubes Phys Rev B 49 5081-340
[5]  
Yan L-K(1994)Stability and band gap constancy of boron nitride nanotubes EPL (Europhys Lett) 28 335-1581
[6]  
Qiu Y-Q(1992)New one-dimensional conductors: graphitic microtubules Phys Rev Lett 68 1579-2206
[7]  
Chen G-H(1992)Electronic structure of chiral graphene tubules Appl Phys Lett 60 2204-581
[8]  
Wang R-S(2013)A DFT study on carbon-doping at different sites of (8, 0) boron nitride nanotube Struct Chem 24 573-661
[9]  
Chopra NG(2003)Effect of BN coatings on oxidation resistance and field emission of SiC nanowires Appl Phys Lett 83 659-4628
[10]  
Luyken R(2004)Specific heat of single-walled boron nitride nanotubes Appl Phys Lett 84 4626-6553
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