N-[4- 3-metil-3-fenil-siklobutil -tiazol-2-yl]-N´-tiyofen-2ylmetilene-Khloro-Asetik Asit Hidrazid’in DFT Metodu Kullanılarak Spektral ve Teorik Analizi
Öz
Bu çalışma N-[4- 3-metil-3-fenil-siklobutil -tiazol-2-yl]-N´-tiyofen-2ylmetilene-Khloro-asetik asit hidrazid bileşiğinin deneysel ve teorik çalışmasını gösterir. Optimize edilmiş moleküler yapı, 1H ve 13C kimyasal kayma değerleri ve titreşim frekansları DFT metodu ile birlikte 6-31G d , 6-31G d,p ve 6-311G d,p baz setleri kullanılarak incelenmiştir. İlaveten moleküldeki yük delokalizasyonu incelemek için HOMO-LUMO analizi ve moleküler elektrostatik potansiyeli araştırılmıştır
Anahtar Kelimeler
Sınır moleküler orbitaller Moleküler elektrostatik potansiyel IR ve NMR spektroskopisi X-ışını yapı tanımı
Kaynakça
- Andersson, MP., Uvdal, P. 2005. New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p). J. Phys. Chem. A, 109, 2937-2941.
- Coates, J. 2000. Interpretation of Infrared Spectra, A Practical Approach. In Encyclopedia of Analytical Chemistry, Meyers, R.A., Ed., John Wiley & Sons, Ltd: Chichester, UK, pp. 10815-10837.
- Sharma, PK., Sawnhney, SN., Gupta, A., Singh, GB., Bani, S. 1998. Synthesis and antiinflammatory activity of some 3-(2-thiazolyl)-1,2-benzisothiazoles. Indian J. Chem. 37B: 376-381.
- Sheldrick, GM. 1997. SHELXS-97 and SHELXL-97, Program for Crystal Structure Determination; University of Göttingen: Germany.
- Sıdır, I., Sıdır, YG., Tasal, E., Ogretir, C. 2010. density functional theory inestigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin- 1-yl)-2-oxeoethyl) benzo [d] thiazol-2 (3H)-one. J. Mol. Struct., 980: 230-244.
- Silverstein, M. 2003. Webster FX: Spectrometric Identification of Organic Compounds. Sixth ed., John Wiley, Asia.
- Stuart, B. 2008. Infrared Spectroscopy: Fundamentals and Applications. John Wiley and Sons, Ltd.
- Tsuji, K., Ishikawa, H. 1994. Synthesis and anti-pseudomonal activity of new 2-isocephems with a dihydroxypyridone moiety at C-7. Bioorg. Med. Chem. Lett., 4: 1601-1606.
- Walczynski, K., Guryn, R., Zuiderveld, OP., Timmermann, H. 1999. Non-imidazole histamine H3 ligands. Part I. Synthesis of 2-(1-piperazinyl)- and 2-(hexahydro-1H-1,4-diazepin- 1-yl)benzothiazole derivatives as H3-antagonists with H1 blocking activities. Farmaco, 54: 684-694.
- Wipf, P., Wang, Z. 2007. Total synthesis of N14- desacetoxytubulysin H. Org. Lett., 98: 1605–1607.
- Wolinski, K., Hilton, JF., Pulay, P. 1990. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations. J. Am. Chem. Soc., 112: 8251-8260.
- Yadav, RA., Sing, IS. 1985. Intermolecular hydrogen-bonding in o-ethyl and m-ethyl phenols. Indian J. Pure Appl. Phys., 23: 626-627.
Spectral and Theoretical Analysis of N-[4- 3-methyl-3-phenyl-cyclobutyl -thiazol-2-yl]-N´-thiophen-2ylmethylene-Chloro-acetic acid hydrazide by DFT Method
Öz
This work presents a combined experimental and theoretical study on a N-[4- 3-methyl-3-phenyl-cyclobutyl -thiazol-2-yl]-N´-thiophen-2ylmethylene-Chloro-acetic acid hydrazide compound. The optimized molecular structure, 1H and 13C chemical shift values and vibrational assignments of the titled compound were examined based on the density functional method using 6-31G d , 6-31G d,p and 6-311G d,p basis sets. Moreover, HOMO–LUMO analysis and molecular electrostatic potential were carried out to explore charge delocalization on this molecule.
Anahtar Kelimeler
X-ray structure determination IR and NMR spectroscopy Molecular Electrostatic Potential Frontier molecular orbitals
Kaynakça
- Andersson, MP., Uvdal, P. 2005. New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p). J. Phys. Chem. A, 109, 2937-2941.
- Coates, J. 2000. Interpretation of Infrared Spectra, A Practical Approach. In Encyclopedia of Analytical Chemistry, Meyers, R.A., Ed., John Wiley & Sons, Ltd: Chichester, UK, pp. 10815-10837.
- Sharma, PK., Sawnhney, SN., Gupta, A., Singh, GB., Bani, S. 1998. Synthesis and antiinflammatory activity of some 3-(2-thiazolyl)-1,2-benzisothiazoles. Indian J. Chem. 37B: 376-381.
- Sheldrick, GM. 1997. SHELXS-97 and SHELXL-97, Program for Crystal Structure Determination; University of Göttingen: Germany.
- Sıdır, I., Sıdır, YG., Tasal, E., Ogretir, C. 2010. density functional theory inestigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin- 1-yl)-2-oxeoethyl) benzo [d] thiazol-2 (3H)-one. J. Mol. Struct., 980: 230-244.
- Silverstein, M. 2003. Webster FX: Spectrometric Identification of Organic Compounds. Sixth ed., John Wiley, Asia.
- Stuart, B. 2008. Infrared Spectroscopy: Fundamentals and Applications. John Wiley and Sons, Ltd.
- Tsuji, K., Ishikawa, H. 1994. Synthesis and anti-pseudomonal activity of new 2-isocephems with a dihydroxypyridone moiety at C-7. Bioorg. Med. Chem. Lett., 4: 1601-1606.
- Walczynski, K., Guryn, R., Zuiderveld, OP., Timmermann, H. 1999. Non-imidazole histamine H3 ligands. Part I. Synthesis of 2-(1-piperazinyl)- and 2-(hexahydro-1H-1,4-diazepin- 1-yl)benzothiazole derivatives as H3-antagonists with H1 blocking activities. Farmaco, 54: 684-694.
- Wipf, P., Wang, Z. 2007. Total synthesis of N14- desacetoxytubulysin H. Org. Lett., 98: 1605–1607.
- Wolinski, K., Hilton, JF., Pulay, P. 1990. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations. J. Am. Chem. Soc., 112: 8251-8260.
- Yadav, RA., Sing, IS. 1985. Intermolecular hydrogen-bonding in o-ethyl and m-ethyl phenols. Indian J. Pure Appl. Phys., 23: 626-627.
Ayrıntılar
| Birincil Dil | İngilizce |
|---|---|
| Bölüm | Research Article |
| Yazarlar | |
| Yayımlanma Tarihi | 1 Ocak 2019 |
| Yayımlandığı Sayı | Yıl 2019 Cilt: 9 Sayı: 1 |