Molecular structure, polarizability, hyperpolarizability analysis and spectroscopic characterization of 1-(chloromethyl)-2-methylnaphthalene with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Nagabalasubramanian, P.B.; Karabacak, M.; Periandy, S.

doi:10.1016/j.saa.2011.09.001

Cited by 40 publications

(3 citation statements)

References 44 publications

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“…The development of fast digital computers has opened the possibility of solving the electronic Schrodinger equation while utilizing approximations for interesting systems [19]. HF and DFT methods are extensively used to determine the molecular structures and vibrational spectra for small and large sized chemical molecules at cheap computational cost [20][21][22][23][24][25][26][27][28][29][30][31].…”

Section: Spectroscopy Of Atoms and Moleculesmentioning

confidence: 99%

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

et al. 2015

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Tetradentate (1E,2E,1'E,2'E)-3,3'-bis[(4-bromophenyl)-3,3'-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime which possess N 4 donor sets derived from the condensation of isonitroso-p-bromoacetophenone and 3,4-diaminotoluene are synthesized and characterized. The characterization of tetradentate Schiff base ligand has been deduced from LC-MS, FTIR, 13 C and 1 H NMR spectra and elemental analysis. Furthermore, the molecular geometry, infrared and NMR spectra of the title molecule in the ground state have been calculated by using the quantum chemical computational methods such as density functional theory (DFT) and ab initio Hartree-Fock (HF) methods with the 6-31G(d) and 6-311G(d) basis sets. The computed bond lengths and bond angles by using the both methods show the good agreement with each other. Moreover, the vibrational frequencies have been calculated and the scaled values have been compared with the experimental FTIR spectroscopic data. Assignments of the vibrational modes are made on the basis of potential energy distribution (PED) calculated from by using VEDA program. The correlations between the observed and calculated frequencies are in good agreement with each other as well as the correlation of the NMR data.

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Section: Spectroscopy Of Atoms and Moleculesmentioning

confidence: 99%

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

et al. 2015

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“…The structure of the C3CA compound and experimentally determined XRD values are shown in Figure 2 & Table 1 respectively. In general, C–C–C angles of ipso atoms, which are known to be sensitive to the electronic properties of the substituent's [ 19 ]. The information about supplementary to the CIF pack is taken from Cambridge Crystallographic Database centre, No.CCDC.…”

Section: Resultsmentioning

confidence: 99%

Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method

Jayasheela

Nagabalasubramanian²,

Periandy

2020

Heliyon

Self Cite

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The Spectroscopic profile of Chromone-3-Carboxylic Acid (abbreviated as C3CA) was examined using FT-IR, FT-Raman, UV, 1 H and 13 C NMR techniques. The geometrical parameters and energies attained from DFT/B3LYP method with 6–311++G (d,p) basis sets calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and assigned the fundamental vibrations on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The XRD data obtained from the computed geometric parameters shows that there is little deviation in the structure due to the substitution of the COOH group in the molecule. Using NBO study, the delocalization of the electron and the corresponding attraction between the orbitals shows that the lone pair transition has higher stabilization energy when compared with remaining atoms. The 1 H and 13 C NMR chemical shifts are calculated using GIAO method and the experimental chemical shifts were analysed with theoretical values which reflects better coincidence. The electronic properties, HOMO and LUMO energies, are performed with TD-DFT reproduces good with the experimental findings. Besides, frontier molecular orbitals (FMO), the high reactive nature of the molecule is identified with MEP and global reactivity descriptor analysis are performed. In addition, the molecular docking study was conducted, and results of the docking study identified the sugar phosphatase inhibitor activity of the target molecule (C3CA).

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“…The stimulated proton and carbon chemical shift of the experimental molecule 2C5N3C have been compared with the experimental data [9] as shown in Fig 4 and table 3. Chemical shifts are reported in ppm relative to TMS for 1 H and 13 C NMR spectra.…”

Section: Nmr Spectra and Calculationsmentioning

confidence: 99%

Docking and Spectral Investigations on 2-Chloro-5-Nitropyridin-3-Carbonitrile by Quantum Computational Methods

Thamarai¹

2018

IJRASET

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In this work, structure of the molecule is analyzed in terms of molecular parameters like bond length, bond angleand dihedral angle calculated by Density Functional Theory Method(DFT) with B3LYP/6-311+G(d,P) and 6-311++G(d,p) basis sets. Non-Linear property of the molecule and Molecular electrostatic potential was studied. Atomic charge distribution of the title molecule has been investigated using the Mullikanatomic charge analysis. Stability of the molecule and charge delocalization has been studied by natural bond analysis.In this study discussed above docking analysis. Electronic transition in UV and HOMO-LUMO analysis.

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Molecular structure, polarizability, hyperpolarizability analysis and spectroscopic characterization of 1-(chloromethyl)-2-methylnaphthalene with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Cited by 40 publications

References 44 publications

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method

Docking and Spectral Investigations on 2-Chloro-5-Nitropyridin-3-Carbonitrile by Quantum Computational Methods

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