3-hidroksi-4-hidroksimiinometil-5-hidroksimetil-1,2-dimetilpiridinyum iyodid molekülünün geometrik yapısının incelenmesi

Yıl 2017, Cilt: 21 Sayı: 3, 564 - 571, 01.06.2017

Hacer Pir Gümüş , Yusuf Atalay

https://doi.org/10.16984/saufenbilder.306864

Cited By: 6

Öz

Bu
çalışmada, 3-hidroksi-4-hidroksiiminometil-5-hidroksimetil-1,2-dimetilpiridinyum
iyodid (1A) [C₉H₁₃IN₂O₃] molekülünün üç boyutlu moleküllerin yaklaşık geometrileri
GaussView programında çizilip GAUSSIAN 09 programında Yoğunluk Fonksiyonu teorisi/ Becke-3- Lee-Yang-Parr (DFT/B3LYP)
metodunda LanL2DZ temel setinde teorik olarak gaz fazında ve taban durumunda hesaplandı. 1A molekülünün geometrik yapısını belirleyip
titreşim özellikleri incelendi. Ek olarak moleküler sınır orbital (HOMO ve
LUMO) enerjileri hesaplandı ve bu enerjilerden belirlenen elektronik özellikler
(dipol moment, toplam enerji, elektronegatiflik, kimyasal sertlik ve kimyasal yumuşaklık),
lineer olmayan optik özellikler (polarizebilite
ve anizotropik polarizebilite), mulliken atomik yükler populasyon analizi,
entalpi, gibbs serbest enerjileri ve entropi gibi termodinamik özellikleri hesaplandı.

Anahtar Kelimeler

3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1, 2-dimethylpyridinium iodide, DFT/B3LYP, HOMO ve LUMO enerjileri.

Molecular structure investigation of 3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1,2-dimethylpyridinium iodide molecule

Öz

In this study, the ground state of 3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1,2-dimethylpyridinium
iodide [C₉H₁₃IN₂O₃] (1A) molecule of the theoretical molecular structure were performed
by using Gaussian 09 program. B3LYP levels of density functional theory with
the LanL2DZ basis set have been used to perform above-mentioned calculations. The
molecular structure of 1A molecule was determined and the vibrational
properties were investigated. In addition, the molecular
frontier orbital (HOMO-LUMO) energies, the electronic properties (total energy, dipole
moment, electronegativity, chemical hardness and softness), nonlinear optical
(the mean polarizability (<α>) and the anisotropy of the polarizability
(Δα)) properties, Mulliken atomic charges and thermodynamic
parameters were investigated using DFT quantum chemical calculations.

Anahtar Kelimeler

3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1, 2-dimethylpyridinium iodide, DFT/B3LYP, HOMO and LUMO energies

Kaynakça

• [1] H. Thorn, Jr. Dunning, Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, 1988.
• [2] Marijana Juki´c, Antonija Hergold-Brundi´c, Mario Cetina, Ante Nagl and Jasna Vorkapi´c-Furaˇc, Structural Chemistry, Vol. 14, No. 6, December 2003.
• [3] Sch¨one, K. Dissertation, Fakult¨at f¨ur Chemie und Pharmazie, Albert-Ludwigs Universit¨at, Freiburg im Breisgau, Germany, 1967.
• [4] Viscontini, M.; Ebn¨other, C.; Karrer, P. Helv. Chim Acta 1951, 34, 1834.
• [5] GaussView, Version 5, Roy Dennington, Todd Keith and John Millam, Semichem Inc., Shawnee Mission KS, 2009. [6] Gaussian 09, Revision A.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
• [7] A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Physical Review A, 1988, pp. 3098-3100.
• [8] C. Lee, W. Yang, R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, 1998, pp. 785-789.
• [9] K. Fukui, Role of Frontier Orbitals in Chemical Reactions, Science, 1982, pp. 747-754.
• [10] PEARSON R., J.Org.Chem., 1989; 54, 1423-1430.
• [11] R. S. Mulliken, J Chem Phys 1955, pp. 1833-1841.
• [12] A. E. Reed, R. B. Weinstock, F. Weinhold, J Chem Phys 1985, pp. 735.
• [13] A. E. Reed, F. Weinhold, J Chem Phys 1985, pp. 1736.
• [14] A.E. Reed, L. A. Curtiss, F. Weinhold, Chem Rev 1988, pp. 899.
• [15 ]P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. B, 1964, pp. 864-871.