| Yazarlar |
Çiğdem Yüksektepe Ataol
Çankiri Karatekin Üniversitesi, Turkey |
Öğr. Gör. Nuray ÖZTÜRK
Kırşehir Ahi Evran Üniversitesi, Türkiye |
|
Feyizan Güntepe
Ondokuz Mayis Üniversitesi, Turkey |
|
Murat Taş
Ondokuz Mayis Üniversitesi, Turkey |
|
Hümeyra Bati
Ondokuz Mayis Üniversitesi, Turkey |
| Özet |
| The C30H30CuN4O8S2 (1) complex has been investigated and characterized by single crystal X-ray diffraction (CIF file CCDC no. 955436), Infrared (IR), Ultraviolet-visible (UV-vis) and Density Functional Theory (DFT) from spectroscopic and computational chemistry methods. Cu (II) forms a 1: 2 (metal/ligand) complex. The mononuclear Cu (II) complex crystallized in the monoclinic crystal system has a P21/n space group. In the title structure, [C30H30CuN4O8S2], coordination around Cu atom is distorted square planar. In addition to the results obtained from X-ray, the molecular structure, vibrational assignments and molecular electrostatic potential map of the title compound have been investigated by using the B3LYP/6-311G and B3LYP/3-21G methods. Nonlinear optical (NLO) properties of the molecule such as the polarizability (<α>), the anisotropy of the polarizability (<Δα>), ground state dipole moment (µ) and the first-order hyper polarizability (β) of molecule are studied at the Density Functional Theory (DFT/B3LYP) with 3-21G and 6-311G basis sets. Also, EHOMO (the highest occupied molecular orbital energy), ELUMO (the lowest unoccupied molecular orbital energy), HOMO-LUMO energy gap (ΔE), electron affinity (A), ionization potential (I), global hardness (η), softness (σ), electronegativity (χ), chemical potential (Pi), global electrophilicity index (ω) are investigated by quantum chemical methods. |
| Anahtar Kelimeler |
| Copper (II) | Crystal structure | DFT | Nonlinear optics | Sulfonohydrazide |
| Kitap Adı | Crystal Growth: Concepts, Mechanisms and Applications |
| Bölüm(ler) | X-ray, spectroscopic and computational studies of [N’-(2-hydroxy-3-ethoxybenzylidene)- 4-methylbenzenesulfonohydrazide] copper(II) |
| Kitap Türü | Kitap Bölümü |
| Kitap Alt Türü | Alanında uluslararası yayımlanan kitap bölümü |
| Kitap Niteliği | Scopus indeksinde taranan bilimsel kitap |
| Kitap Dili | İngilizce |
| Basım Tarihi | 01-2017 |
| ISBN | 978-153612226-8,978-153612203-9 |
| Basıldığı Ülke | |
| Basıldığı Şehir |
