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

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.

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

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.

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