A Density Functional Study of the <sup>13</sup>C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

Zurek, Eva; Pickard, Chris J.; Autschbach, Jochen

doi:10.1021/ja069110h

Cited by 47 publications

(59 citation statements)

References 53 publications

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“…[29][30][31][32][33][34] 13 C NMR isotropic chemical shifts of pristine CNTs, based on the density functional theory (DFT) and an infinite CNT model, depend on the electronic structure and the diameter but not on the chirality. [31] It has also been demonstrated that a wealth of knowledge on functionalizations [32,34] and defects [33] of CNTs can be obtained from NMR simulations. Similarly, new insights about GO structure are expected to be obtain by a systematic computational NMR study.…”

Section: Introductionmentioning

confidence: 99%

First principles nuclear magnetic resonance signatures of graphene oxide

Lü

Huang

et al. 2010

The Journal of Chemical Physics

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Nuclear magnetic resonance (NMR) has been widely used in the graphene oxide (GO) structure study. However, the detailed relationship between its spectroscopic features and the GO structural configuration has remained elusive. Based on first principles 13 C chemical shift calculations using the gauge including projector augmented waves (GIPAW) method, we provide a spectrum-structure connection. Chemical shift of carbon is found to be very sensitive to atomic environment, even with an identical oxidation group. Factors determining the chemical shifts for epoxy and hydroxy groups have been discussed. GO structures previously reported in the literature have been checked from the NMR point of view. The energetically favorable hydroxy chain structure is not expected to be widely existed in real GO samples according to our NMR simulations. The epoxy pair we proposed previously is also supported by chemical shift calculations.

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Section: Introductionmentioning

confidence: 99%

First principles nuclear magnetic resonance signatures of graphene oxide

Lü

Huang

et al. 2010

The Journal of Chemical Physics

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“…Work on pristine periodic systems has also indicated that at least for small to medium diameter zigzag SWNTs the sp 2 -sp 3 rehybridization is not negligible and that NMR may perhaps be used to identify the diameter distribution within a homogeneous sample [78,80,81]. Finite SWNTs [70,79], infinite DWNTs [80,82], functionalized infinite SWNTs [96,111], and infinite SWNTs with StoneWales defects [124] have also been investigated. Table I summarizes 13 C chemical shifts and Knight shifts calculated for selected infinite and finite pristine SWNTs.…”

Section: Discussionmentioning

confidence: 99%

“…To theoretically study how the 13 C NMR chemical shifts of (n,0) SWNTs are affected by functionalization, we have carried out GIPAW DFT calculations of SWNTs functionalized with a N-R group (-R = organic ligand, N binds to the tube sidewall) [96,97]. Products typical of [2+1] cycloaddition and 1,3-dipolar cycloaddition reactions of an amine group to a SWNT sidewall were considered, so that the results could be compared with those from solution NMR studies where the tubes were derivatized with PEG 1500N [94].…”

Section: And 1 H Nmr Of Covalently Functionalized Single-walled Nanmentioning

confidence: 99%

“…Initial calculations demonstrated that (at least for P-site functionalization) the shifts of the SWNT carbons are essentially independent of R [96]. Therefore, a detailed study of how the diameter of the tube, and the orientation of the functionalized bond influence the 13 C and 1 H NMR chemical shifts was carried out using NH-the simplest model for NR [97].…”

Section: And 1 H Nmr Of Covalently Functionalized Single-walled Nanmentioning

confidence: 99%

“…[96,97] differ slightly due to a different choice of the macroscopic shape of the sample. The values for the (9,0) SWNT fragment from Refs.…”

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NMR computations for carbon nanotubes from first principles: Present status and future directions

Zurek

Autschbach

2009

Int J of Quantum Chemistry

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NMR (nuclear magnetic resonance) is a versatile experimental tool to study the properties of molecules and solids. It has been proposed that reliable computational data of the 13 C NMR chemical shifts of different types of carbon nanotubes may be used to guide experimental characterization by NMR. Within the last few years this field has become quite active. After outlining the background for first-principles calculations, as well as early model calculations, we focus on recent first-principles theoretical studies performed toward this end. Studies on finite and infinite SWNT systems have indicated that 13 C NMR may be used to determine the diameter distribution of the tubes in a bulk sample. The Knight shift of metallic tubes has been examined. NICS (nucleus independent chemical shifts) have yielded information about the aromaticity of various systems, and the NMR chemical shifts of small molecules trapped in nanotubes have been calculated. Work on SWNTs functionalized with NR groups has suggested that 13 C NMR may be used to determine which nanotube carbons are derivatized, and perhaps even yield information about the diameter of the tubes. It has also been found that 13 C NMR may be useful to quantify the degree of fluorination. Studies on Stone-Wales defects have indicated that well-resolved NMR signals may arise from atoms in the defect site. Shielding tensor data is also discussed. The theoretical progress made in this field shows that a wealth of information is contained within the NMR chemical shifts of carbon nanotubes.

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Charged Si₉ Clusters in Neat Solids and the Detection of [H₂Si₉]²⁻ in Solution: A Combined NMR, Raman, Mass Spectrometric, and Quantum Chemical Investigation

et al. 2018

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Polyanionic silicon clusters are provided by the Zintl phases K 4 Si 4 ,comprising [Si 4 ] 4À units,and K 12 Si 17 ,consisting of [Si 4 ] 4À and [Si 9 ] 4À clusters.Acombination of solid-state MAS-NMR, solution NMR, and Raman spectroscopy, electrospray ionization mass spectrometry,a nd quantum-chemical investigations was used to investigate four-a nd nine-atomic silicon Zintl clusters in neat solids and solution. The results were compared to 29 Si isotope-enriched samples. 29 Si-MAS NMR and Raman shifts of the phase-pure solids K 4 Si 4 and K 12 Si 17 were interpreted by quantum-chemical calculations.Extraction of [Si 9 ] 4À clusters from K 12 Si 17 with liquid ammonia/222crypt and their transfer to pyridine yields in ared solid containing Si 9 clusters.T his compound was characterized by elemental and EDX analyses and 29 Si-MAS NMR and Raman spectroscopy. Charged Si 9 clusters were detected by 29 Si NMR in solution. 29 Si and 1 HNMR spectra reveal the presence of the [H 2 Si 9 ] 2À cluster anion in solution.

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A Density Functional Study of the ¹³C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

Cited by 47 publications

References 53 publications

First principles nuclear magnetic resonance signatures of graphene oxide

First principles nuclear magnetic resonance signatures of graphene oxide

NMR computations for carbon nanotubes from first principles: Present status and future directions

Charged Si₉ Clusters in Neat Solids and the Detection of [H₂Si₉]²⁻ in Solution: A Combined NMR, Raman, Mass Spectrometric, and Quantum Chemical Investigation

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A Density Functional Study of the 13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

Cited by 47 publications

References 53 publications

First principles nuclear magnetic resonance signatures of graphene oxide

First principles nuclear magnetic resonance signatures of graphene oxide

NMR computations for carbon nanotubes from first principles: Present status and future directions

Charged Si9 Clusters in Neat Solids and the Detection of [H2Si9]2− in Solution: A Combined NMR, Raman, Mass Spectrometric, and Quantum Chemical Investigation

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A Density Functional Study of the ¹³C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

Charged Si₉ Clusters in Neat Solids and the Detection of [H₂Si₉]²⁻ in Solution: A Combined NMR, Raman, Mass Spectrometric, and Quantum Chemical Investigation