Araştırma Makalesi
BibTex RIS Kaynak Göster
Yıl 2019, Cilt: 2 Sayı: 2, 77 - 86, 16.12.2019

Öz

Kaynakça

  • [1] Kajzar, F., 1987. Nonlinear optical properties of organic molecules and crystals, Cubic Effects in Polydiacetylene Solutions and Films, 2.[2] Arivazhagan, M. and Jeyavijayan, S., 2011. Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 1, 2-dichloro-4-nitrobenzene based on Hartree–Fock and DFT calculations, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 79(2), 376-383.[3] Schneider, A., Neis, M., Stillhart, M., Ruiz, B., Khan, R.U., and Günter, P., 2006. Generation of terahertz pulses through optical rectification in organic DAST crystals: theory and experiment, JOSA B, 23(9), 1822-1835.[4] Ferguson, B. and Zhang, X.-C., 2002. Materials for terahertz science and technology, Nature materials, 1(1), 26.[5] Srinivasan, P., Gunasekaran, M., Kanagasekaran, T., Gopalakrishnan, R., and Ramasamy, P., 2006. 2, 4, 6-trinitrophenol (TNP): An organic material for nonlinear optical (NLO) applications, Journal of crystal growth, 289(2), 639-646.[6] Frisch, M.J., Trucks, G., Schlegel, H., Scuseria, G., Robb, M., Cheeseman, J., Scalmani, G., Barone, V., Mennucci, B., and Petersson, G., 2009. Gaussian 09, Revision D. 01, Gaussian, Inc.: Wallingford, CT.[7] Zhou, Z., Du, D., Xing, Y., and Khan, S., 2000. Calculation of the energy of activation in the electron transfer reaction not involving the bond rupture at the electrode, Journal of Molecular Structure: THEOCHEM, 505(1-3), 247-255.[8] Zhou, Z., Fu, A., and Du, D., 2000. Studies on density functional theory for the electron‐transfer reaction mechanism between M–C6H6 and M+–C6H6 complexes in the gas phase, International Journal of Quantum Chemistry, 78(3), 186-194.[9] Becke, A.D., 1988. Density-functional exchange-energy approximation with correct asymptotic behavior, Physical review A, 38(6), 3098.[10] Lee, C., Yang, W., and Parr, R.G., 1988. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical review B, 37(2), 785.[11] Becke, A., 2007. The quantum theory of atoms in molecules: from solid state to DNA and drug design, John Wiley & Sons.[12] Socrates, G., 2004. Infrared and Raman characteristic group frequencies: tables and charts, John Wiley & Sons.[13] Eazhilarasi, G., Nagalakshmi, R., and Krishnakumar, V., 2008. Studies on crystal growth, vibrational and optical properties of organic nonlinear optical crystal: p-Aminoazobenzene, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 71(2), 502-507.[14] Varsányi, G., 1974. Assignments for vibrational spectra of seven hundred benzene derivatives, Halsted Press.[15] Krishnakumar, V. and Prabavathi, N., 2008. Simulation of IR and Raman spectral based on scaled DFT force fields: a case study of 2-amino 4-hydroxy 6-trifluoromethylpyrimidine, with emphasis on band assignment, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 71(2), 449-457.[16] Altun, A., Gölcük, K., and Kumru, M., 2003. Structure and vibrational spectra of p-methylaniline: Hartree-Fock, MP2 and density functional theory studies, Journal of Molecular Structure: THEOCHEM, 637(1-3), 155-169.[17] Krishnakumar, V. and Xavier, R.J., 2003. Normal coordinate analysis of vibrational spectra of 2-methylindoline and 5-hydroxyindane.[18] Seshadri, S., Gunasekaran, S., and Muthu, S., 2009. Vibrational spectroscopy investigation using density functional theory on 7‐chloro‐3‐methyl‐2H‐1, 2, 4‐benzothiadiazine 1, 1‐dioxide, Journal of Raman Spectroscopy: An International Journal for Original Work in all Aspects of Raman Spectroscopy, Including Higher Order Processes, and also Brillouin and Rayleigh Scattering, 40(6), 639-644.[19] Anbarasu, P. and Arivazhagan, M., 2011. Scaled quantum chemical study of structure and vibrational spectra of 5-fluro-2-hydroxyacetophenone.[20] Sundaraganesan, b.N., Ilakiamani, S., Saleem, H., Wojciechowski, P.M., and Michalska, D., 2005. FT-Raman and FT-IR spectra, vibrational assignments and density functional studies of 5-bromo-2-nitropyridine, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 61(13-14), 2995-3001.[21] Krishnakumar, V. and Mathammal, R., 2009. Density functional and experimental studies on the FT‐IR and FT‐Raman spectra and structure of benzoic acid and 3, 5‐dichloro salicylic acid, Journal of Raman Spectroscopy: An International Journal for Original Work in all Aspects of Raman Spectroscopy, Including Higher Order Processes, and also Brillouin and Rayleigh Scattering, 40(3), 264-271.[22] George, S., 2001. Infrared and Raman characteristic group frequencies: tables and charts, Wiley, New Jersey.[23] Krishnakumar, V. and Balachandran, V., 2005. FTIR and FT-Raman spectra, vibrational assignments and density functional theory calculations of 2, 6-dibromo-4-nitroaniline and 2-(methylthio) aniline, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 61(8), 1811-1819.[24] Rao, R.K. and Sundar, N.S., 1993. Vibrational spectra of 2-fluoro-5-nitro-, 2-fluoro-4-nitro-, 4-fluoro-2-nitro-and 5-fluoro-2-nitrotoluene, Spectrochimica Acta Part A: Molecular Spectroscopy, 49(12), 1691-1693.[25] Mubarika, S., Gandjar, I.G., Hamann, M.T., Rao, K., and Wahyuono, S., 2005. Phalerin, a new benzophenoic glucoside isolated from the methanolic extract of Mahkota Dewa [Phaleria macrocarpa (scheff). Boerl.] leaves, Indonesian Journal of Pharmacy, 51-57.[26] Jag, M., 2000. Organic spectroscopy: principles and applications.[27] Bowman, W.D. and Spiro, T.G., 1980. MNDO–MOCIC evaluation of the uracil force field: Application to the interpretation of flavin vibrational spectra, The Journal of Chemical Physics, 73(11), 5482-5492.[28] Sundaraganesan, N. and Joshua, B.D., 2007. Vibrational spectra and fundamental structural assignments from HF and DFT calculations of methyl benzoate, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 68(3), 771-777.[29] Watanabe, T., Ebata, T., Tanabe, S., and Mikami, N., 1996. Size‐selected vibrational spectra of phenol‐(H2O) n (n= 1–4) clusters observed by IR–UV double resonance and stimulated Raman‐UV double resonance spectroscopies, The Journal of Chemical Physics, 105(2), 408-419.[30] Coates, J., 2006. Interpretation of infrared spectra, a practical approach, Encyclopedia of analytical chemistry: applications, theory and instrumentation.[31] Ahmad, S., Mathew, S., and Verma, P., 1992. Laser Raman and FT-infrared spectra of 3, 5-dinitrobenzoic acid, Indian journal of pure & applied physics, 30(12), 764-765.[32] Van der Maas, J. and Lutz, E.T.G., 1974. Structural information from OH stretching frequencies monohydric saturated alcohols, Spectrochimica Acta Part A: Molecular Spectroscopy, 30(10), 2005-2019.[33] Kurban, M. and Gündüz, B., 2018. Electronic structure, optical and structural properties of organic 5, 5′-Dibromo-2, 2′-bithiophene, Optik, 165, 370-379.[34] Orek, C., Gündüz, B., Kaygili, O., and Bulut, N., 2017. Electronic, optical, and spectroscopic analysis of TBADN organic semiconductor: Experiment and theory, Chemical Physics Letters, 678, 130-138.

Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol

Yıl 2019, Cilt: 2 Sayı: 2, 77 - 86, 16.12.2019

Öz

Quantum computational is a significant method to explain and
investigation the electronic construction (ground state basically) of many-body
systems, in particular atoms, molecules, and the condensed phases. by utilizing
the functional can describe characteristics of a many-electron scheme. At this
study quantum, computational measurements are applied by used density
functional theory (B3LYP) and Hartree-Fock approximation including 6-311G basis
sets the identical sequences are analyzed. The interchange of the composition
of nitrophenol due to the consequent replacements of NO2 is
examined.  A study on the electronic
properties; absorption wavelengths, excitation energy, dipole moment and
frontier molecular orbital energies, are performed by HF and DFT methods. The
calculated HOMO and LUMO energies. Besides frontier molecular orbitals (FMO),
molecular electrostatic potential (MEP) was performed.  The thermodynamic properties (thermal energy,
heat capacity and entropy) of the title compound are calculated and are
interpreted with phenol.

Kaynakça

  • [1] Kajzar, F., 1987. Nonlinear optical properties of organic molecules and crystals, Cubic Effects in Polydiacetylene Solutions and Films, 2.[2] Arivazhagan, M. and Jeyavijayan, S., 2011. Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 1, 2-dichloro-4-nitrobenzene based on Hartree–Fock and DFT calculations, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 79(2), 376-383.[3] Schneider, A., Neis, M., Stillhart, M., Ruiz, B., Khan, R.U., and Günter, P., 2006. Generation of terahertz pulses through optical rectification in organic DAST crystals: theory and experiment, JOSA B, 23(9), 1822-1835.[4] Ferguson, B. and Zhang, X.-C., 2002. Materials for terahertz science and technology, Nature materials, 1(1), 26.[5] Srinivasan, P., Gunasekaran, M., Kanagasekaran, T., Gopalakrishnan, R., and Ramasamy, P., 2006. 2, 4, 6-trinitrophenol (TNP): An organic material for nonlinear optical (NLO) applications, Journal of crystal growth, 289(2), 639-646.[6] Frisch, M.J., Trucks, G., Schlegel, H., Scuseria, G., Robb, M., Cheeseman, J., Scalmani, G., Barone, V., Mennucci, B., and Petersson, G., 2009. Gaussian 09, Revision D. 01, Gaussian, Inc.: Wallingford, CT.[7] Zhou, Z., Du, D., Xing, Y., and Khan, S., 2000. Calculation of the energy of activation in the electron transfer reaction not involving the bond rupture at the electrode, Journal of Molecular Structure: THEOCHEM, 505(1-3), 247-255.[8] Zhou, Z., Fu, A., and Du, D., 2000. Studies on density functional theory for the electron‐transfer reaction mechanism between M–C6H6 and M+–C6H6 complexes in the gas phase, International Journal of Quantum Chemistry, 78(3), 186-194.[9] Becke, A.D., 1988. Density-functional exchange-energy approximation with correct asymptotic behavior, Physical review A, 38(6), 3098.[10] Lee, C., Yang, W., and Parr, R.G., 1988. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical review B, 37(2), 785.[11] Becke, A., 2007. The quantum theory of atoms in molecules: from solid state to DNA and drug design, John Wiley & Sons.[12] Socrates, G., 2004. Infrared and Raman characteristic group frequencies: tables and charts, John Wiley & Sons.[13] Eazhilarasi, G., Nagalakshmi, R., and Krishnakumar, V., 2008. Studies on crystal growth, vibrational and optical properties of organic nonlinear optical crystal: p-Aminoazobenzene, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 71(2), 502-507.[14] Varsányi, G., 1974. Assignments for vibrational spectra of seven hundred benzene derivatives, Halsted Press.[15] Krishnakumar, V. and Prabavathi, N., 2008. Simulation of IR and Raman spectral based on scaled DFT force fields: a case study of 2-amino 4-hydroxy 6-trifluoromethylpyrimidine, with emphasis on band assignment, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 71(2), 449-457.[16] Altun, A., Gölcük, K., and Kumru, M., 2003. Structure and vibrational spectra of p-methylaniline: Hartree-Fock, MP2 and density functional theory studies, Journal of Molecular Structure: THEOCHEM, 637(1-3), 155-169.[17] Krishnakumar, V. and Xavier, R.J., 2003. Normal coordinate analysis of vibrational spectra of 2-methylindoline and 5-hydroxyindane.[18] Seshadri, S., Gunasekaran, S., and Muthu, S., 2009. Vibrational spectroscopy investigation using density functional theory on 7‐chloro‐3‐methyl‐2H‐1, 2, 4‐benzothiadiazine 1, 1‐dioxide, Journal of Raman Spectroscopy: An International Journal for Original Work in all Aspects of Raman Spectroscopy, Including Higher Order Processes, and also Brillouin and Rayleigh Scattering, 40(6), 639-644.[19] Anbarasu, P. and Arivazhagan, M., 2011. Scaled quantum chemical study of structure and vibrational spectra of 5-fluro-2-hydroxyacetophenone.[20] Sundaraganesan, b.N., Ilakiamani, S., Saleem, H., Wojciechowski, P.M., and Michalska, D., 2005. FT-Raman and FT-IR spectra, vibrational assignments and density functional studies of 5-bromo-2-nitropyridine, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 61(13-14), 2995-3001.[21] Krishnakumar, V. and Mathammal, R., 2009. Density functional and experimental studies on the FT‐IR and FT‐Raman spectra and structure of benzoic acid and 3, 5‐dichloro salicylic acid, Journal of Raman Spectroscopy: An International Journal for Original Work in all Aspects of Raman Spectroscopy, Including Higher Order Processes, and also Brillouin and Rayleigh Scattering, 40(3), 264-271.[22] George, S., 2001. Infrared and Raman characteristic group frequencies: tables and charts, Wiley, New Jersey.[23] Krishnakumar, V. and Balachandran, V., 2005. FTIR and FT-Raman spectra, vibrational assignments and density functional theory calculations of 2, 6-dibromo-4-nitroaniline and 2-(methylthio) aniline, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 61(8), 1811-1819.[24] Rao, R.K. and Sundar, N.S., 1993. Vibrational spectra of 2-fluoro-5-nitro-, 2-fluoro-4-nitro-, 4-fluoro-2-nitro-and 5-fluoro-2-nitrotoluene, Spectrochimica Acta Part A: Molecular Spectroscopy, 49(12), 1691-1693.[25] Mubarika, S., Gandjar, I.G., Hamann, M.T., Rao, K., and Wahyuono, S., 2005. Phalerin, a new benzophenoic glucoside isolated from the methanolic extract of Mahkota Dewa [Phaleria macrocarpa (scheff). Boerl.] leaves, Indonesian Journal of Pharmacy, 51-57.[26] Jag, M., 2000. Organic spectroscopy: principles and applications.[27] Bowman, W.D. and Spiro, T.G., 1980. MNDO–MOCIC evaluation of the uracil force field: Application to the interpretation of flavin vibrational spectra, The Journal of Chemical Physics, 73(11), 5482-5492.[28] Sundaraganesan, N. and Joshua, B.D., 2007. Vibrational spectra and fundamental structural assignments from HF and DFT calculations of methyl benzoate, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 68(3), 771-777.[29] Watanabe, T., Ebata, T., Tanabe, S., and Mikami, N., 1996. Size‐selected vibrational spectra of phenol‐(H2O) n (n= 1–4) clusters observed by IR–UV double resonance and stimulated Raman‐UV double resonance spectroscopies, The Journal of Chemical Physics, 105(2), 408-419.[30] Coates, J., 2006. Interpretation of infrared spectra, a practical approach, Encyclopedia of analytical chemistry: applications, theory and instrumentation.[31] Ahmad, S., Mathew, S., and Verma, P., 1992. Laser Raman and FT-infrared spectra of 3, 5-dinitrobenzoic acid, Indian journal of pure & applied physics, 30(12), 764-765.[32] Van der Maas, J. and Lutz, E.T.G., 1974. Structural information from OH stretching frequencies monohydric saturated alcohols, Spectrochimica Acta Part A: Molecular Spectroscopy, 30(10), 2005-2019.[33] Kurban, M. and Gündüz, B., 2018. Electronic structure, optical and structural properties of organic 5, 5′-Dibromo-2, 2′-bithiophene, Optik, 165, 370-379.[34] Orek, C., Gündüz, B., Kaygili, O., and Bulut, N., 2017. Electronic, optical, and spectroscopic analysis of TBADN organic semiconductor: Experiment and theory, Chemical Physics Letters, 678, 130-138.
Toplam 1 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Malzeme Üretim Teknolojileri
Bölüm Makaleler
Yazarlar

Dyari Mamand

Yayımlanma Tarihi 16 Aralık 2019
Gönderilme Tarihi 12 Kasım 2019
Kabul Tarihi 6 Aralık 2019
Yayımlandığı Sayı Yıl 2019 Cilt: 2 Sayı: 2

Kaynak Göster

APA Mamand, D. (2019). Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol. Journal of Physical Chemistry and Functional Materials, 2(2), 77-86.
AMA Mamand D. Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol. Journal of Physical Chemistry and Functional Materials. Aralık 2019;2(2):77-86.
Chicago Mamand, Dyari. “Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol”. Journal of Physical Chemistry and Functional Materials 2, sy. 2 (Aralık 2019): 77-86.
EndNote Mamand D (01 Aralık 2019) Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol. Journal of Physical Chemistry and Functional Materials 2 2 77–86.
IEEE D. Mamand, “Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol”, Journal of Physical Chemistry and Functional Materials, c. 2, sy. 2, ss. 77–86, 2019.
ISNAD Mamand, Dyari. “Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol”. Journal of Physical Chemistry and Functional Materials 2/2 (Aralık 2019), 77-86.
JAMA Mamand D. Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol. Journal of Physical Chemistry and Functional Materials. 2019;2:77–86.
MLA Mamand, Dyari. “Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol”. Journal of Physical Chemistry and Functional Materials, c. 2, sy. 2, 2019, ss. 77-86.
Vancouver Mamand D. Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol. Journal of Physical Chemistry and Functional Materials. 2019;2(2):77-86.