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Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods

Yıl 2007, Cilt: 1 Sayı: 8, 23 - 33, 01.02.2007

Öz

Kaynakça

  • Foulon, C., Danel, C, Vaccher, C., Yous, S., Bonte, J.P., Goossens, J.F., Journal of Chromatography A, 2004, 1035, 131–136.
  • Bednar, P., Bartak, P., Adamovsky, P., Gavenda, A., Sevc_k, J., Stransky, Z. Journal of Chromatography A, 2001, 917, 319–329.
  • Kivànek M., Dung N. T. and Jír, P. Thermochimica Acta, 1987, 115, 91-96
  • Harper, J.L., Smith, R.A. J., Bedford, J.J., Leader, J.P. Tetrahedron, 1997, 53, 24, 821, l-8224.
  • Molin, P.G., Zon, M.A., Fernandez, H. Journal of Electroanalytical Chemistry, 2002, 520, 94–100.
  • Berezin, O.Y., Turyan, Y.I., Kuselman, I. and Shenhar, A. Talanta, 1995, 42, 4, 507-517.
  • Xu, Q., Tanaka, K., Mori, M.,. Helaleh, M.I.H, Hu, W., Hasebe, K., Toada, H. Journal of Chromatography A, 2003, 997, 183–190.
  • V. Sanz-Nebot , I. Toro, F. Benavente, J. Barbosa. Journal of Chromatography A, 2002, 942, 145–156 .
  • S. E. Blanco, M. C. Almandoz and F. H. Ferretti. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2005, 61, 1-2, 93-102.
  • Sun, X., Xin, M.and Li, Z. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 1995, 51,10,1739-1745.
  • J. Neve, M. Hanocq and L. Molle. Determination spectrophotometrique des constantes d’acidite de quelques 2,1,3-benzoselenadiazoles (piazselenoles); Talanta, 1979, 26, 1, 15-20.
  • A.E. Sa´nchez-Rivera , S. Corona-Avendan˜o , G. Alarco´n-Angeles , A. Rojas- Hernandez , M.T. Ram_rez-Silva , M.A. Romero-Romo .S. Spectrochimica Acta Part A: 2003, 59, 3193- 3203.
  • J. Ghasemi , A. Niazi , M. Kubista , A. Elbergali. Analytica Chimica Acta, 2001, 455, 335–342.
  • Duc, M., Gaboriaud, F., Thomas, F, Journal of Colloid and Interface Science, 2005, 289, 139–147.
  • G. Alarcón-Angeles , S. Corona-Avendaño , A. Rojas-Hernández , M.A. Romero-Romo, M.T. Ram_rez-Silva , Spectrochimica Acta Part A, 2005, 61, 313–319.
  • A.E. Sanchez-Rivera , S. Corona-Avendano , G. Alarcon-Angeles , A. Rojas- Hernandez , M.T. Ram_rez-Silva , M.A. Romero-Romo. Spectrochimica Acta Part A, 2003, 59, 3193-3203.
  • J. Ghasemi , A. Niazi , M. Kubista , A. Elbergali, Analytica Chimica Acta, 2002, 455, 335–342. D. Barro´n, E. Jime´nez-Lozano, A. Irles, J. Barbosa. Journal of Chromatography A, 2000, 871 381–389
  • Ögretir C. , Tokay N., Journal of Molecular Structure (Theochem) 2004, 679, 1–8.
  • Civcir P. Ü., Ögretir C, Journal of Molecular Structure, 2000, 507, 39-51.
  • Civcir P.Ü. Journal of Molecular Structure (Theochem) , 2001, 507, 163-173.
  • SAINSBURY, M. Heterocyclic Chemistry, Wiley-Interscience, Chapter 1, 2002.
  • GUPTA, R. And KUMAR, R. Heterocyclic Chemistry II ( Five Membered Heterocycles ) N. Y, 41, 1999.
  • BLOCK, E. Heteroatom Chemistry, VCH Publishers Inc. N.Y, 1990.
  • DAVIES, T. D. Aromatic Heterocyclic Chemistry, Oxford Science Publications, Chapter 2, 2002.
  • GILCHIST, T. L. Heterocyclic Chemistry, Third Edition, Longman, Singapore, 1997.
  • JOULE, J. A. And MILLS, K. Heterocyclic Chemistry, Fourth edition, N. Y., 2000, 255.
  • Yarligan, S., Ögretir, C., Csizmadia, I.G.,. Ac›kkalp, E, Berber H., Arslan, T. Journal of Molecular Structure: Theochem, 2005, 715, 199–203.
  • S.E. Blanco, M.C. Almandoz, F.H. Ferretti,. Spectrochimica Acta Part A 61, 2005, 93–102.
  • Albert, A.; Serjeant, E. P. The Determination of Ionisation Constants; Chapman and Hall Ltd.: London U.K., 1971.
  • Cookson, R.F., The Determination of Acidity Constants. Chem. Rev. 1974, 74,1.
  • Johnson, C. D.; Katritzky, A. R.; Ridgewell, B. J.; Shakir, N.; White, A. M. Tetrahedron, 1965, 21, 1055-1065.
  • Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Vreven, T., Kudin, K.N., Burant, .J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, M.Hada, H., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E.,. Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachar,i K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J.,. Stefanov, B.B, Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., AlLaham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., Pople, J.A., Gaussian 03, Revision C.02, Gaussian Inc., Pittsburgh, PA, 2003.
  • Lim, C., Bashford, D., Karplus, M. J.Phys.Chem 1991. 95, 5610-5620.
  • Pouchert, C. J.; Behnke, J. The Aldrich Library of 13C and 1H FT NMR Spectra; Aldrich Chemical Company Inc., Milwaukee, USA, First Edt. 1993, Vol.3.

Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods

Yıl 2007, Cilt: 1 Sayı: 8, 23 - 33, 01.02.2007

Öz

Beş üyeli (pirol, tiyofen, furan veya tiyazol) heterosiklik halka sistemlerini içeren bileşiklerin asitlik sabitleri sulu ortamda ve oda sıcaklığında UV-Vis spektroskopik metodu kullanılarak hesaplanmıştır. Hesaplanan pKa değerlerinin açıklanması için aynı zamanda moleküllere ait bazları ve karşılık gelen konjuge asitleri yoğunluk fonksiyonu teorisi metotları uygulanarak incelenmiştir. Temel olarak hesaplamalarda B3LYP/ 6-31 G(d) metodu kullanılmıştır. Hesaplamalardan elde edilen sonuçlar ile deneysel sonuçlar karşılaştırılmıştır. Asitlik sabitlerinin incelenmesinde yüksek korelasyon katsayıları elde edildiği gözlenmiştir.

Kaynakça

  • Foulon, C., Danel, C, Vaccher, C., Yous, S., Bonte, J.P., Goossens, J.F., Journal of Chromatography A, 2004, 1035, 131–136.
  • Bednar, P., Bartak, P., Adamovsky, P., Gavenda, A., Sevc_k, J., Stransky, Z. Journal of Chromatography A, 2001, 917, 319–329.
  • Kivànek M., Dung N. T. and Jír, P. Thermochimica Acta, 1987, 115, 91-96
  • Harper, J.L., Smith, R.A. J., Bedford, J.J., Leader, J.P. Tetrahedron, 1997, 53, 24, 821, l-8224.
  • Molin, P.G., Zon, M.A., Fernandez, H. Journal of Electroanalytical Chemistry, 2002, 520, 94–100.
  • Berezin, O.Y., Turyan, Y.I., Kuselman, I. and Shenhar, A. Talanta, 1995, 42, 4, 507-517.
  • Xu, Q., Tanaka, K., Mori, M.,. Helaleh, M.I.H, Hu, W., Hasebe, K., Toada, H. Journal of Chromatography A, 2003, 997, 183–190.
  • V. Sanz-Nebot , I. Toro, F. Benavente, J. Barbosa. Journal of Chromatography A, 2002, 942, 145–156 .
  • S. E. Blanco, M. C. Almandoz and F. H. Ferretti. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2005, 61, 1-2, 93-102.
  • Sun, X., Xin, M.and Li, Z. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 1995, 51,10,1739-1745.
  • J. Neve, M. Hanocq and L. Molle. Determination spectrophotometrique des constantes d’acidite de quelques 2,1,3-benzoselenadiazoles (piazselenoles); Talanta, 1979, 26, 1, 15-20.
  • A.E. Sa´nchez-Rivera , S. Corona-Avendan˜o , G. Alarco´n-Angeles , A. Rojas- Hernandez , M.T. Ram_rez-Silva , M.A. Romero-Romo .S. Spectrochimica Acta Part A: 2003, 59, 3193- 3203.
  • J. Ghasemi , A. Niazi , M. Kubista , A. Elbergali. Analytica Chimica Acta, 2001, 455, 335–342.
  • Duc, M., Gaboriaud, F., Thomas, F, Journal of Colloid and Interface Science, 2005, 289, 139–147.
  • G. Alarcón-Angeles , S. Corona-Avendaño , A. Rojas-Hernández , M.A. Romero-Romo, M.T. Ram_rez-Silva , Spectrochimica Acta Part A, 2005, 61, 313–319.
  • A.E. Sanchez-Rivera , S. Corona-Avendano , G. Alarcon-Angeles , A. Rojas- Hernandez , M.T. Ram_rez-Silva , M.A. Romero-Romo. Spectrochimica Acta Part A, 2003, 59, 3193-3203.
  • J. Ghasemi , A. Niazi , M. Kubista , A. Elbergali, Analytica Chimica Acta, 2002, 455, 335–342. D. Barro´n, E. Jime´nez-Lozano, A. Irles, J. Barbosa. Journal of Chromatography A, 2000, 871 381–389
  • Ögretir C. , Tokay N., Journal of Molecular Structure (Theochem) 2004, 679, 1–8.
  • Civcir P. Ü., Ögretir C, Journal of Molecular Structure, 2000, 507, 39-51.
  • Civcir P.Ü. Journal of Molecular Structure (Theochem) , 2001, 507, 163-173.
  • SAINSBURY, M. Heterocyclic Chemistry, Wiley-Interscience, Chapter 1, 2002.
  • GUPTA, R. And KUMAR, R. Heterocyclic Chemistry II ( Five Membered Heterocycles ) N. Y, 41, 1999.
  • BLOCK, E. Heteroatom Chemistry, VCH Publishers Inc. N.Y, 1990.
  • DAVIES, T. D. Aromatic Heterocyclic Chemistry, Oxford Science Publications, Chapter 2, 2002.
  • GILCHIST, T. L. Heterocyclic Chemistry, Third Edition, Longman, Singapore, 1997.
  • JOULE, J. A. And MILLS, K. Heterocyclic Chemistry, Fourth edition, N. Y., 2000, 255.
  • Yarligan, S., Ögretir, C., Csizmadia, I.G.,. Ac›kkalp, E, Berber H., Arslan, T. Journal of Molecular Structure: Theochem, 2005, 715, 199–203.
  • S.E. Blanco, M.C. Almandoz, F.H. Ferretti,. Spectrochimica Acta Part A 61, 2005, 93–102.
  • Albert, A.; Serjeant, E. P. The Determination of Ionisation Constants; Chapman and Hall Ltd.: London U.K., 1971.
  • Cookson, R.F., The Determination of Acidity Constants. Chem. Rev. 1974, 74,1.
  • Johnson, C. D.; Katritzky, A. R.; Ridgewell, B. J.; Shakir, N.; White, A. M. Tetrahedron, 1965, 21, 1055-1065.
  • Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Vreven, T., Kudin, K.N., Burant, .J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, M.Hada, H., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E.,. Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachar,i K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J.,. Stefanov, B.B, Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., AlLaham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., Pople, J.A., Gaussian 03, Revision C.02, Gaussian Inc., Pittsburgh, PA, 2003.
  • Lim, C., Bashford, D., Karplus, M. J.Phys.Chem 1991. 95, 5610-5620.
  • Pouchert, C. J.; Behnke, J. The Aldrich Library of 13C and 1H FT NMR Spectra; Aldrich Chemical Company Inc., Milwaukee, USA, First Edt. 1993, Vol.3.
Toplam 34 adet kaynakça vardır.

Ayrıntılar

Birincil Dil Türkçe
Bölüm Makaleler
Yazarlar

Dilek Elmalı Bu kişi benim

Yayımlanma Tarihi 1 Şubat 2007
Yayımlandığı Sayı Yıl 2007 Cilt: 1 Sayı: 8

Kaynak Göster

APA Elmalı, D. . (2007). Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods. Cankaya University Journal of Arts and Sciences, 1(8), 23-33.
AMA Elmalı D. Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods. Cankaya University Journal of Arts and Sciences. Şubat 2007;1(8):23-33.
Chicago Elmalı, Dilek. “Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods”. Cankaya University Journal of Arts and Sciences 1, sy. 8 (Şubat 2007): 23-33.
EndNote Elmalı D (01 Şubat 2007) Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods. Cankaya University Journal of Arts and Sciences 1 8 23–33.
IEEE D. . Elmalı, “Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods”, Cankaya University Journal of Arts and Sciences, c. 1, sy. 8, ss. 23–33, 2007.
ISNAD Elmalı, Dilek. “Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods”. Cankaya University Journal of Arts and Sciences 1/8 (Şubat 2007), 23-33.
JAMA Elmalı D. Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods. Cankaya University Journal of Arts and Sciences. 2007;1:23–33.
MLA Elmalı, Dilek. “Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods”. Cankaya University Journal of Arts and Sciences, c. 1, sy. 8, 2007, ss. 23-33.
Vancouver Elmalı D. Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods. Cankaya University Journal of Arts and Sciences. 2007;1(8):23-3.