Araştırma Makalesi
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Infrared and NMR Spectral Analyses and Computational Studies of 2-amino-3-methylbenzoic acid

Yıl 2018, Cilt: 2 Sayı: 1, 74 - 82, 25.03.2018
https://doi.org/10.30516/bilgesci.393717

Öz

Detailed infrared spectrum in gas phase, NMR spectra analyses and theoretical studies of 2-amino-3-methylbenzoic acid were performed with DFT/B3LYP/6-311G+(2d,p) level of method in Gaussian 09W. Ground state molecular geometries of monomeric and dimeric structures were calculated in vacuum and compared to the experimental XRD results. Potential energy surface graphics of the proton transfer and torsional tautomerism process were obtained. Also, HOMA aromaticity chancing graphics were drowned in mentioned process. The IR band assignments and the decompositions of potential energy for each band were done using theoretical calculations. 1H and 13C NMR chemical shifts analyses were performed by using GIAO NMR calculations with SCRF solvent model.

Kaynakça

  • AIST (2017). Spectral Database for Organic Compounds, Web : http://sdbs.db.aist.go.jp (National Institute of Advanced Industrial Science and Technology, 09.09.2017).
  • Albayrak Kaştaş, Ç., Kaştaş, G., Güder, A., Gür, M., Muğlu, H. & Büyükgüngör, O. (2017). J. Mol. Struct. 1130, 623–632.
  • Becke, A. D. (1993). J. Chem. Phys. 98, 5648.
  • Brown, G. M. & Marsh, R. E. (1963). Acta Crystallogr. 16, 191–202.
  • Cossi, M., Rega, N., Scalmani, G. & Barone, V. (2003). J. Comput. Chem. 24, 669–681.
  • Dong, W., Xu, J., Xiong, L., Liu, X. & Li, Z. (2009). Chinese J. Chem. 27, 579–586.
  • Eryılmaz, S., Gül, M., İnkaya, E., İdil, Ö. & Özdemir, N. (2016). J. Mol. Struct. 1122, 219–233.
  • Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G. A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H. P., Izmaylov, A. F., Bloino, J., Zheng, G., Sonnenberg, J. L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J. A. J., Peralta, J. E., Ogliaro, F., Bearpark, M., Heyd, J. J., Brothers, E., Kudin, K. N., Staroverov, V. N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J. C., Iyengar, S. S., Tomasi, J., Cossi, M., Rega, N., Millam, M. J., Klene, M., Knox, J. E., Cross, J. B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Martin, R. L., Morokuma, K., Zakrzewski, V. G., Voth, G. A., Salvador, P., Dannenberg, J. J., Dapprich, S., Daniels, A. D., Farkas, Ö., Foresman, J. B., Ortiz, J. V., Cioslowski, J. & Fox, D. J. (2009).
  • Gerber, T. I. A., Luzipo, D. & Mayer, P. (2003). J. Coord. Chem. 56, 1549–1554.
  • Gichner, T., Voutsinas, G., Patrineli, A., Kappas, A. & Plewa, M. J. (1994). Mutat. Res. Mol. Mech. Mutagen. 309, 201–210.
  • Linstrom, P. J. P. J. & Mallard, W. G. G. (2001). NIST Chem. Webb. 20899.
  • Newman, M. S. & Kannan, R. (1976). J. Org. Chem. 41, 3356–3359.
  • Öztürk, N. & Gökce, H. (2017). Bilge Int. J. Sci. Technol. Res. 1, 9–15.
  • Richards, M. R. E. & Xing, D. K. L. (1995). Int. J. Pharm. 116, 217–221.
  • Samsonowicz, M., Hrynaszkiewicz, T., Świsłocka, R., Regulska, E. & Lewandowski, W. (2005). J. Mol. Struct. 744–747, 345–352.
  • Syahrani, A., Ratnasari, E., Indrayanto, G. & Wilkins, A. (1999). Phytochemistry. 51, 615–620.
  • Tomasi, J., Mennucci, B. & Cammi, R. (2005). Chem. Rev. 105, 2999–3094.
  • Wang, Z., Chen, J., Li, L., Zhou, Z., Geng, Y. & Sun, T. (2015). J. Mol. Struct. 1097, 61–68.
  • Wolinski, K., Hinton, J. F. & Pulay, P. (1990). J. Am. Chem. Soc. 112, 8251–8260.
  • Yıldırım, A. Ö., Yıldırım, M. H. & Kaştaş, Ç. A. (2016). J. Mol. Struct. 1113, 1–8.
  • Yıldırım, M. H., Paşaoğlu, H., Odabaşoğlu, H. Y., Odabaşoğlu, M. & Yıldırım, A. Ö. (2015). Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 146, 50–60.
Yıl 2018, Cilt: 2 Sayı: 1, 74 - 82, 25.03.2018
https://doi.org/10.30516/bilgesci.393717

Öz

Kaynakça

  • AIST (2017). Spectral Database for Organic Compounds, Web : http://sdbs.db.aist.go.jp (National Institute of Advanced Industrial Science and Technology, 09.09.2017).
  • Albayrak Kaştaş, Ç., Kaştaş, G., Güder, A., Gür, M., Muğlu, H. & Büyükgüngör, O. (2017). J. Mol. Struct. 1130, 623–632.
  • Becke, A. D. (1993). J. Chem. Phys. 98, 5648.
  • Brown, G. M. & Marsh, R. E. (1963). Acta Crystallogr. 16, 191–202.
  • Cossi, M., Rega, N., Scalmani, G. & Barone, V. (2003). J. Comput. Chem. 24, 669–681.
  • Dong, W., Xu, J., Xiong, L., Liu, X. & Li, Z. (2009). Chinese J. Chem. 27, 579–586.
  • Eryılmaz, S., Gül, M., İnkaya, E., İdil, Ö. & Özdemir, N. (2016). J. Mol. Struct. 1122, 219–233.
  • Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G. A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H. P., Izmaylov, A. F., Bloino, J., Zheng, G., Sonnenberg, J. L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J. A. J., Peralta, J. E., Ogliaro, F., Bearpark, M., Heyd, J. J., Brothers, E., Kudin, K. N., Staroverov, V. N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J. C., Iyengar, S. S., Tomasi, J., Cossi, M., Rega, N., Millam, M. J., Klene, M., Knox, J. E., Cross, J. B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Martin, R. L., Morokuma, K., Zakrzewski, V. G., Voth, G. A., Salvador, P., Dannenberg, J. J., Dapprich, S., Daniels, A. D., Farkas, Ö., Foresman, J. B., Ortiz, J. V., Cioslowski, J. & Fox, D. J. (2009).
  • Gerber, T. I. A., Luzipo, D. & Mayer, P. (2003). J. Coord. Chem. 56, 1549–1554.
  • Gichner, T., Voutsinas, G., Patrineli, A., Kappas, A. & Plewa, M. J. (1994). Mutat. Res. Mol. Mech. Mutagen. 309, 201–210.
  • Linstrom, P. J. P. J. & Mallard, W. G. G. (2001). NIST Chem. Webb. 20899.
  • Newman, M. S. & Kannan, R. (1976). J. Org. Chem. 41, 3356–3359.
  • Öztürk, N. & Gökce, H. (2017). Bilge Int. J. Sci. Technol. Res. 1, 9–15.
  • Richards, M. R. E. & Xing, D. K. L. (1995). Int. J. Pharm. 116, 217–221.
  • Samsonowicz, M., Hrynaszkiewicz, T., Świsłocka, R., Regulska, E. & Lewandowski, W. (2005). J. Mol. Struct. 744–747, 345–352.
  • Syahrani, A., Ratnasari, E., Indrayanto, G. & Wilkins, A. (1999). Phytochemistry. 51, 615–620.
  • Tomasi, J., Mennucci, B. & Cammi, R. (2005). Chem. Rev. 105, 2999–3094.
  • Wang, Z., Chen, J., Li, L., Zhou, Z., Geng, Y. & Sun, T. (2015). J. Mol. Struct. 1097, 61–68.
  • Wolinski, K., Hinton, J. F. & Pulay, P. (1990). J. Am. Chem. Soc. 112, 8251–8260.
  • Yıldırım, A. Ö., Yıldırım, M. H. & Kaştaş, Ç. A. (2016). J. Mol. Struct. 1113, 1–8.
  • Yıldırım, M. H., Paşaoğlu, H., Odabaşoğlu, H. Y., Odabaşoğlu, M. & Yıldırım, A. Ö. (2015). Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 146, 50–60.
Toplam 21 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Metroloji,Uygulamalı ve Endüstriyel Fizik
Bölüm Araştırma Makaleleri
Yazarlar

Muhammet Hakkı Yıldırım

Yayımlanma Tarihi 25 Mart 2018
Kabul Tarihi 8 Mart 2018
Yayımlandığı Sayı Yıl 2018 Cilt: 2 Sayı: 1

Kaynak Göster

APA Yıldırım, M. H. (2018). Infrared and NMR Spectral Analyses and Computational Studies of 2-amino-3-methylbenzoic acid. Bilge International Journal of Science and Technology Research, 2(1), 74-82. https://doi.org/10.30516/bilgesci.393717