DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine

Premkumar, S.; Jawahar, Ajay; Mathavan, T.; Dhas, M. Kumara; Sathe, Vasant; Benial, A. Milton Franklin

doi:10.1016/j.saa.2014.02.147

Cited by 86 publications

(26 citation statements)

References 46 publications

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“…The doublet was observed at 1591 cm -1 in FTRaman spectrum due to the presence of C-C conjugative substituent [25]. These assignments agree well with the literature value [11,21].…”

Section: C-c Vibrationsupporting

confidence: 85%

“…The different calculated vibrational modes were scaled by different scaling factors for better agreement [20] with the experimental values. The scaling factors of ABOBPC molecule were calculated by [21] the formula,…”

Section: Vibrational Studiesmentioning

confidence: 99%

“…Therefore, it can be used as a descriptor to depict the charge movement across the molecule. The rotational constant reveals that the nature of the moment of inertia of a molecule [21]. The thermodynamic parameters of the ABOBPC molecule such as self consistent force (SCF) energy, total thermal energy, vibrational energy, zero point vibrational energy, heat capacity at constant pressure (C p ), entropy (S), enthalpy change ∆H, dipole moment along X,Y and Z axis , total dipole moment and rotational constants along X, Y and Z axis were computed by the DFT/B3LYP method with cc-pVTZ basis set at ambient temperature and pressure and listed in Table 5.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

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Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile

Premkumar¹,

Jawahar²,

Mathavan³

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…The doublet was observed at 1591 cm -1 in FTRaman spectrum due to the presence of C-C conjugative substituent [25]. These assignments agree well with the literature value [11,21].…”

Section: C-c Vibrationsupporting

confidence: 85%

Section: Vibrational Studiesmentioning

confidence: 99%

Section: Thermodynamic Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile

Premkumar¹,

Jawahar²,

Mathavan³

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…The energy gap between HOMO and LUMO characterizes the molecular chemical stability and electron conductivity [34,35]. Fig.…”

Section: Frontier Molecular Orbitals (Fmos) Analysismentioning

confidence: 99%

“…The DFT calculations are established to correlate well with the experimental spectroscopic techniques [8]. DFT provides excellent vibrational frequencies of organic compounds, if the computed frequencies are scaled to compensate for the electron correlation, basis set deficiencies and anharmonicity [9]. The influence of molecular structure on the stability and reactivity of the molecules has been drawing attention of many researchers in the recent years [10].…”

Section: Introductionmentioning

confidence: 99%

Surface enhanced Raman spectroscopy and quantum chemical studies on glycine single crystal

Parameswari¹,

Premkumar²,

Premkumar³

et al. 2016

Journal of Molecular Structure

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Functional Single‐Walled Carbon Nanotubes and Nanoengineered Networks for Organic‐ and Perovskite‐Solar‐Cell Applications

Barbero

Stranks

2016

Advanced Materials

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Carbon nanotubes have a variety of remarkable electronic and mechanical properties that, in principle, lend them to promising optoelectronic applications. However, the field has been plagued by heterogeneity in the distributions of synthesized tubes and uncontrolled bundling, both of which have prevented nanotubes from reaching their full potential. Here, a variety of recently demonstrated solution-processing avenues is presented, which may combat these challenges through manipulation of nanoscale structures. Recent advances in polymer-wrapping of single-walled carbon nanotubes (SWNTs) are shown, along with how the resulting nanostructures can selectively disperse tubes while also exploiting the favorable properties of the polymer, such as light-harvesting ability. New methods to controllably form nanoengineered SWNT networks with controlled nanotube placement are discussed. These nanoengineered networks decrease bundling, lower the percolation threshold, and enable a strong enhancement in charge conductivity compared to random networks, making them potentially attractive for optoelectronic applications. Finally, SWNT applications, to date, in organic and perovskite photovoltaics are reviewed, and insights as to how the aforementioned recent advancements can lead to improved device performance provided.

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DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine

Cited by 86 publications

References 46 publications

Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile

Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile

Surface enhanced Raman spectroscopy and quantum chemical studies on glycine single crystal

Functional Single‐Walled Carbon Nanotubes and Nanoengineered Networks for Organic‐ and Perovskite‐Solar‐Cell Applications

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