Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
E KavithaM Kurt

Abstract

In this work, we report anharmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of naphthalene acetic acid (NAA). The optimized geometric bond lengths and bond angles obtained by computation show good agreement with experimental X-ray data. The computed dimer parameters also show good agreement with experimental data. Anharmonic frequencies of NAA were determined and analyzed by DFT level of theory utilizing 6-311+G(d,p) basis set. Good agreement between the calculated and experimental spectra was obtained. Stability of the molecule arising from hyperconjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the pi* and sigma* antibonding orbitals and E2 energies. This confirms the occurrence of ICT (Intermolecular Charge Transfer) within the molecule. The calculated HOMO and LUMO energies also show that charge transfer occurs within the molecule.

References

May 31, 2002·Acta Crystallographica. Section B, Structural Science·Frank H Allen
Dec 13, 2003·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·D SajanV S Jayakumar
Dec 28, 2007·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·N SundaraganesanJ P Cornard
Jul 8, 2009·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S SebastianS Manoharan
Sep 2, 2009·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S ChandraS Sebastian

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Citations

Nov 6, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M Govindarajan, M Karabacak
Sep 25, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Murat AtişHasan Çelik
Oct 26, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M Govindarajan, M Karabacak
Aug 9, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·P B NagabalasubramanianS Periandy
Oct 1, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M Arivazhagan, D Anitha Rexalin
Sep 1, 2015·Journal of Molecular Modeling·Stevan ArmakovićSlobodan Gadžurić
Sep 4, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mohammad Jane Alam, Shabbir Ahmad
Oct 17, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Andrea Alparone
Mar 25, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Diego M GilE Reguera
Jan 3, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Yusuf SertÇ Çırak
Jul 25, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M ElanthiraiyanM Arivazhagan
Jul 12, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M KandasamyG Mariappan
Jul 25, 2017·The Journal of Physical Chemistry. a·F Y AdeowoA A Skelton
Aug 25, 2021·Journal of Fluorescence·Nupur PandeyNeeraj Tewari
Aug 21, 2020·ACS Applied Materials & Interfaces·Jenna MultiaMaarit Karppinen

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