Optimized geometry, vibration (IR and Raman) spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

• Autorzy: Tamer O. , Atalay A. S. , Avci D. , Atalay Y. , Tarcan E. , Marchewka M. K.

Identyfikatory

DOI

10.1515/msp-2016-0002

• Języki publikacji: EN

Abstrakty

EN

The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT). The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP) surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO) material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.

Słowa kluczowe

EN

p-nitroanilinium perchlorate; IR and Raman spectra; DFT; nonlinear optics; natural bond orbital analysis; hydrogen bonding

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2016
• Tom: Vol. 34, No. 1
• Strony: 192--203
• Opis fizyczny: Bibliogr. 41 poz., rys., tab.

Twórcy

autor

Tamer O.

• Sakarya University, Arts and Sciences Faculty, Department of Physics, 54187, Sakarya, Turkey

autor

Atalay A. S.

• Sakarya University, Faculty of Engineering, Metallurgical and Materials Engineering, 54187, Sakarya, Turkey

autor

Avci D.

• Sakarya University, Arts and Sciences Faculty, Department of Physics, 54187, Sakarya, Turkey

autor

Atalay Y.

• Sakarya University, Arts and Sciences Faculty, Department of Physics, 54187, Sakarya, Turkey

autor

Tarcan E.

• Kocaeli University, Arts and Sciences Faculty, Department of Physics, 41380, Kocaeli, Turkey

autor

Marchewka M. K.

• Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O.Box 937, 50-950Wroclaw2, Poland

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Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę.