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4-(4-(( 5-Amino-1,3,4-thiadiazol-2-yl)methoxy) phenyl)-1-(( 5-amino-1,3,4-thiadiazol-2-yl)methyl)-3-benzyl-1H-1,2,4-triazol-5( H)-one: Synthesis, characterization and computational studies

Erişim

info:eu-repo/semantics/closedAccess

Tarih

2016

Yazar

Ünlüer, Dilek
Ünver, Yasemin
Duğdu, Esra
Akçay, Hakkı Türker
Sancak, Kemal

Üst veri

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Künye

Unluer, D., Unver, Y., Dugdu, E., Akcay, H.T. & Sancak, K. (2016). 4-(4-(( 5-Amino-1,3,4-thiadiazol-2-yl)methoxy) phenyl)-1-(( 5-amino-1,3,4-thiadiazol-2-yl)methyl)-3-benzyl-1H-1,2,4-triazol-5( H)-one: Synthesis, Characterization and Computational Studies. Letters in Organic Chemistry, 13(8), 604-617. https://doi.org/10.2174/1570178613666160930121719

Özet

Background: 1,2,4-triazole and its derivatives are known to have various biological activities such as antifungal, antiviral, antidepressant, antitumor, anti-inflammatory, antitubercular, antimigrain and anti-cancer. Computational chemistry plays an important role in determining structural and chemical properties of chemical compounds. There are many studies on computational studies of triazole derivatives. the aim of this study is to prepare new triazole derivative having potent of bio-active material and to investigate the computational properties. Methods: the molecular geometry of compound 2 was optimized by using X-ray structural parameters at the DFT calculations with a hybrid functional B3LYP (Becke's three parameter hybrid functional using the LYP correlation functional) with the 6-31G (d, p), were performed with the Gaussian 03W software package. Results: in this work, title compound was synthesized and characterized by IR and NMR techniques. the compound was crystallized in ethanol and single crystal which suitable for X-ray analysis was obtained. the geometric optimization was studied and obtained through computational data compared with crystallographic data. Vibrational data, H-1-NMR and (CNMR)-C-13 chemical shifts were calculated and compared with experimental ones. Spectral results are in agreement with each other. TD-DFT was computed and important transitions were assigned. Conclusion: Spectral results are in agreement with each other. TD-DFT was computed and important transitions were assigned. in addition, electrostatic potential map were obtained computationally. While triazole nitrogens have electrophilic character, amine groups have nucleophilic character. Moreover, natural bond orbital analysis were calculated computationally. the interactions of LP(N1) -> sigma* (C2-N2), LP(N3) -> sigma* (C1-O2), LP(O2) -> sigma* (C1-N1), LP(N6) -> pi*(C12-N5), LP(O1) -> pi* (C15-C16), LP(N9) -> sigma* (C21-N8) provide the extra stabilization energy to the molecule. the most important s -> sigma* interaction was obtained as s (C3-H) -> sigma* (C2-N1), sigma (N2-N3) -> sigma* (C2-C3), sigma (N6-H) -> sigma* (C12-S1), sigma (C19-H) -> sigma* (C20-S2), sigma (N9-H) -> sigma* (C21-S2).

Kaynak

Letters in Organic Chemistry

Cilt

13

Sayı

8

Bağlantı

https://doi.org/10.2174/1570178613666160930121719
https://hdl.handle.net/11436/2634

Koleksiyonlar

  • FEF, Kimya Bölümü Koleksiyonu [474]
  • Scopus İndeksli Yayınlar Koleksiyonu [5931]
  • WoS İndeksli Yayınlar Koleksiyonu [5260]



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