A comparative study on vibrational, conformational and electronic structure of 2-chloro-4-methyl-3-nitropyridine and 2-chloro-6-methylpyridine

Arjunan, V.; Saravanan, I.; Marchewka, M.K.; Mohan, S.

doi:10.1016/j.saa.2012.02.100

Cited by 9 publications

(2 citation statements)

References 39 publications

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“…In the difference spectra it becomes obvious that the Raman spectra for derivates with the two different functional groups, e.g., methylamine and hydroxymethyl, in the same substitution positon are almost identical for the ortho-, meta- and para-positions, respectively. Thus, for the Raman spectra, the functional group has almost no impact, but the position of the substituent group changes the Raman spectra significantly, due to the changed symmetry of the substituted molecule. − …”

Section: Resultsmentioning

confidence: 99%

Fundamental SERS Investigation of Pyridine and Its Derivates as a Function of Functional Groups, Their Substitution Position, and Their Interaction with Silver Nanoparticles

2017

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The Raman and surface-enhanced Raman spectroscopy (SERS) spectra of pyridine, 2-, 3-, and 4pyridinemethanol and 2-, 3-, and 4-picolylamine were comprehensively studied using two different types of silver nanoparticles as SERS substrates, namely citrate-reduced and hydroxylamine-reduced silver nanoparticles, which are the most commonly used silver colloids. For a robust band assignment, Raman spectra of the investigated molecules were simulated, applying Møller−Plesset perturbation theory in conjunction with the 6 311++G(d, p) basis set. Subsequently, the observed changes in the spectra were interpreted and discussed in detail, taking into account the simulated Raman spectra. Furthermore, differences in the spectral information resulting from the two different analyzed functional groups, the altering of the substitution position and the molecular orientation relative to the metal surface were discussed, and general conclusions for an application of those molecules as Raman reporters were derived.

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Section: Resultsmentioning

confidence: 99%

Fundamental SERS Investigation of Pyridine and Its Derivates as a Function of Functional Groups, Their Substitution Position, and Their Interaction with Silver Nanoparticles

2017

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“…The substitution occurs at two positions in the ring. Depending on the positions of methyl groups in the benzene ring, xylene could be classified into ortho xylene (o-xylene), meta xylene (m-xylene) and para xylene (p-xylene) [ 1 , 2 , 3 ]. Xylene is found to be predominant in the carbonization of coal producing coke fuel.…”

Section: Introductionmentioning

confidence: 99%

Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study

Bisong

Louis

Unimuke

et al. 2020

Heliyon

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This study explains the vibration and interaction of p-xylene and effect of three elements (fluorine, chlorine and bromine) of the halogen family substitution on it. Basic chemistry of four, compounds p-xylene (PX); 3,6-diflouro-p-xylene (DFPX); 3,6-dichloro-p-xylene (DCPX) and 3,6-dibromo-p-xylene (DBPX) has been explained extensively using theoretical approach. Vibrational energy distribution analysis (VEDA) software was used to study the potential energy distribution (PED) analysis, bond length, bond angles and dihedral angles of PX, DFPX, DCPX, DBPX after optimization with GAUSSIAN 09 software. The trend in chemical reactivity and stability of the studied compounds was observed to show increasing stability and decreasing reactivity moving from DBPX, DCPX, DFPX to PX and this was obtained from the calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) values. Our results show that PX is the best electron donor (best nucleophile) while DBPX is the best electron acceptor (the best electrophile). We also observed that the substituted halogen increases the value of the bond angles but the effect is reduced as the size of the halogen increases. The maximum intensity and the frequency value for the maximum intensity of the different compounds was determined using the VEDA 04 software . From our natural bond orbital (NBO) 7.0 program analysis, the studied compounds are said to show biological activities as well as the intramolecular hyperconjugative interactions responsible for stabilizing the compounds. The NBO results also revealed that the non-bonding interaction existing between the lone pair electron on the halogen atoms and the aromatic ring increases the stability of the halogen substituted para-xylene molecules. Multiwfn: A Multifunctional Wavefunction Analyzer was used for the spectroscopic plots.

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Structural studies on picolinium maleate crystal by density functional methods

Gunasekaran¹,

Kannan²,

Loganathan

et al. 2013

Indian J Phys

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A comparative study on vibrational, conformational and electronic structure of 2-chloro-4-methyl-3-nitropyridine and 2-chloro-6-methylpyridine

Cited by 9 publications

References 39 publications

Fundamental SERS Investigation of Pyridine and Its Derivates as a Function of Functional Groups, Their Substitution Position, and Their Interaction with Silver Nanoparticles

Fundamental SERS Investigation of Pyridine and Its Derivates as a Function of Functional Groups, Their Substitution Position, and Their Interaction with Silver Nanoparticles

Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study

Structural studies on picolinium maleate crystal by density functional methods

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