Tuncay KARAKURT, Erbil AĞAR, Tenzile ALAGÖZ, Ceren CAN

Makrosiklik Bileşiğin Sentezi ve Spektroskopik Özellikleri

1,4,7-tritosyl-1,4,7,10-tetraazacyclododecane yeni bir makrosiklik yapıda olan bileşik sentezlenmiştir. Sentezlenen bileşiğin yapısı IR, NMR spektroskopik yöntemler kullanılarak aydınlatılmıştır. Deneysel çalışmalara destek olması amacı ile de B3LYP metodu ve 6-31G(d) temel seti kullanılarak IR, NMR spektrumları ve bazı yapısal parametreler hesaplanmıştır. Moleküller arası etkileşimlerin daha iyi anlaşılabilmesi amacıyla da bileşiğin, HOMO-LUMO frontier orbitalleri ve moleküler elektrostatik potansiyeli (MEP) gaussian 09 programı ile elde edilmiştir.

Anahtar Kelimeler:

Makrosiklik, B3LYP, HOMO-LUMO

PDF

___

Atkins P.W. (1992). The elements of physical chemistry (Oxford University Press Oxford United Kingdom).
Becke A.D. (19939. Density‐functional thermochemistry. III. The role of exact exchange, The Journal of Chemical Physics, 98, 5648-52.
Ciampolini M., Micheloni M., Nardi N., Vizza F., Buttafava A., Fabbrizzi L. & Perotti A. (1984). Synthesis of 1,2-bis(1,4,7,10-tetra-azadodecanyl)ethane, a double-ring fully saturated macrocycle containing 12-membered tetra-aza subunits. J. Chem.Soc. Chem. Commun. 998-999
Constable, E.C. (1990). Metals and Ligand Reactivity, Horwood Limited, England,(s308).
Durmus, M., Bıyıklıoğlu, Z. & Kantekin, H. (2009). Synth. Met. 159, 1563–1571.
Frisch M., Trucks, G., Schlegel, H.B., Scuseria, G., Robb, M., Cheeseman, J., Scalmani, G., Barone, V., Mennucci, B. & Petersson, G. (2009). Gaussian 09, revision a. 02, gaussian, Inc., Wallingford, CT, 200.
Foresman J.B. & Frisch A. (1996). Exploring chemistry with electronic structure methods: a guide to using Gaussian.
Gürek, A., Ahsen, V., Gül, A. & Bekaroglu, Ö. (1991). Synthesis and Characterization of a new Copper(II) Phthalocyaninato Substituted With Four 15 Membered Tetraaza Macrocycles its Water-Soluble Pentanuclear Complexes. Journal of Chemical Society, Dalton Transansactions, 3367– 3371.
Gok, H.Z., Ocak, U., H. Kantekin, H. & Alp, H. 82007). Transition Met. Chem. (Dordrecht, Neth.)32,1073–1078.
Koyama H. & Yoshino T., “Synthesis of some medium sized cyclic triamines and their cobalt((III) complexes”., Bull. Chem. Soc. Jpn. 45,481-484 (1972).
Liotta, C. L. (1978). Synthetic Multidentate Macrocyclic Compounds, AcademicPres, New York.Lee C., Yang, W. & Parr, R.G. (1988). Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical review B, 37, 785.
Luque, F.J., López, J.M., & Orozco, M. (2000). Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects”. Theoretical Chemistry Accounts, 103, 343-345.
Murray, J.S., & Sen, K. (1996). Molecular electrostatic potentials: concepts and applications. Elsevier.Rajakumar, P., Rasheed, M.A. (2005). Synthesis, Characterization and ion transportation studies of some novel cylophane amides. Tetrahedron, 61, 5351-5362.Serrano J.L. (1996). Metallomesogens, VCH Weinheim, (160–175).