2- 1-Phenylethylideneamino Guanidine Bileşiğinin NBO, NLO, HOMO-LUMO and MEP Analizlerinin DFT Metodu Kullanılarak Teoriksel Hesaplamalar ile İncelenmesi

Yıl 2017, Cilt: 7 Sayı: 2, 491 - 496, 01.06.2017

Sibel Demir Kanmazalp

Öz

Bu çalışma 2- 1-Feniletilidenamino guanidin bileşiğinin karakterizasyonu kuantum kimyasal hesaplamalar kullanılarak sunulmaktadır. 2- 1-Feniletilidenamino guanidin bileşiğinin taban durumundaki moleküler geometrisi DFT metodu ile 6-311G+ d,p baz seti kullanılarak optimize edilmiştir. Molekülün doğal bağ orbital ve Mulliken atomik yük dağılım analizleri moleküller arası yük transferini ve moleküller arası etkileşimleri doğrulamaktadır. Sınır moleküler orbitalleri çizilmiş ve HOMO ve LUMO enerji özdeğerleri B3LYP/6-311+G d,p seviyesinde hesaplanmış ve tartışılmıştır. İlave olarak, moleküler elektrostatik potansiyel kontör haritası MEP çizilmiş ve lineer olmayan optiksel özellikler NLO 6-311+G d,p baz seti kullanılarak hesaplanmıştır

Anahtar Kelimeler

Guanidin, HOMO ve LUMO, MEP, NBO, NLO

Investigation of Theoretical Calculations of 2- 1-Phenylethylideneamino guanidine Compound: NBO, NLO, HOMO-LUMO and MEP Analysis by DFT Method

Öz

In this study exhibits the characterization of 2- 1-Phenylethylideneamino guanidine compound has been investigated using quantum chemical calculations. The molecular geometry of 2- 1-Phenylethylideneamino guanidine in the ground state is optimized by using DFT method with 6-311G+ d,p basis set. The natural bond orbital and Mulliken atomic charge distribution analysis confirm intramolecular charge transfers and intramolecular interactions. The Frontier molecular orbitals are drawn, and the related global quantities: electronic chemical potential, electrophilicity index, HOMO and LUMO energy eigenvalues are calculated and discussed at B3LYP/6-311+G d,p level of theory. Further, molecular electrostatic potential contour map MEP is simulated and nonlinear optical properties NLO has been calculated at the same level of the theory.

Anahtar Kelimeler

Guanidine, MEP, NBO, NLO, HOMO and LUMO

Kaynakça

• Thiele, J. 1892. Ueber nitro- und amidoguanidin. Justus Liebigs Ann. Chem., 270: 1–63.
• Richter, PH., Wunderlich, I., Schleuder, M, Keckeis, A. 1993. ± Amidinohydrazone als Gegenstand der Arzneistofforschung. Pharmazie, 48: 83–94.
• Schleuder, M., Richter, P. H., Keckeis, A., Jira, T. 1993. The stability of (Z) 2-amino-5- chlorobenzophenone amidinohydrazone acetate in solution. Pharmazie, 48: 33–37.
• Sarıpınar, E., Akçamur, Y., Kollenz, G. 2005. Reactions of cyclic oxalyl compounds, synthesis of functionalized hydrazono-2H- imidazol-4,5(1H, 3H)dione: Experimental data and AMI calculations. Asian J. Chem., 17: 395–403.
• Zoltan, G., Holzer, W., Mereiter, K. 1999. Guanylhydrazones of (hetero)aryl methyl ketones. Structure and reaction with acetic anhydride. Monatsh. Chem., 130: 899–913.
• Kohn, W. 1965. Self-Consistent Equations Including Exchange and Correlation Effect. Phys. Rev. A, 140: 1133–1138.
• Handy, NC., Tozer, D.J., Laming, GJ., Murray, C.W., Amos, RD. 1993. Analytic Second Derivatives of the Potential Energy Surface. Isr. J. Chem., 33: 331–334.
• Demir, S., Dinçer, M., Sarıpınar, E. 2006. 2-(1-Phenylethylide- neamino)guanidine. Acta Cryst., E62: o4194–o4195.