X-ray, spectroscopic and computational studies of [N’-(2-hydroxy-3-ethoxybenzylidene)- 4-methylbenzenesulfonohydrazide] copper(II)

Ataol, Çiğdem Yüksektepe; ÖZTÜRK, NURAY; Güntepe, Feyizan; Taş, Murat; Bati, Hümeyra

X-ray, spectroscopic and computational studies of [N’-(2-hydroxy-3-ethoxybenzylidene)- 4-methylbenzenesulfonohydrazide] copper(II) (Crystal Growth: Concepts, Mechanisms and Applications)

Yazarlar (5)

Prof. Dr. Çiğdem Yüksektepe Ataol Çankiri Karatekin Üniversitesi, Türkiye

Öğr. Gör. Nuray ÖZTÜRK Ondokuz Mayis Üniversitesi, Türkiye

Feyizan Güntepe
Ondokuz Mayis Üniversitesi, Türkiye

Prof. Dr. Murat Taş Ondokuz Mayis Üniversitesi, Türkiye

Hümeyra Bati Ondokuz Mayis Üniversitesi, Türkiye

Bölüm Adı	X-ray, spectroscopic and computational studies of [N’-(2-hydroxy-3-ethoxybenzylidene)- 4-methylbenzenesulfonohydrazide] copper(II)
Kitap Adı	Crystal Growth: Concepts, Mechanisms and Applications
Bölüm Sayfaları	285-316
Kitap Türü	Kitap Bölümü
Kitap Alt Türü	Alanında uluslararası yayınlanan kitap bölümü
Kitap Niteliği	Scopus indeksinde taranan bilimsel kitap
Kitap Dili	İngilizce	Basım Tarihi	01-2017
DOI Numarası	–	ISBN	978-153612226-8,978-153612203-9
Basıldığı Ülke		Basıldığı Şehir
UAK Araştırma Alanları	Fen Bilimleri ve Matematik

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

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları

X-ray, spectroscopic and computational studies of [N’-(2-hydroxy-3-ethoxybenzylidene)- 4-methylbenzenesulfonohydrazide] copper(II) (Crystal Growth: Concepts, Mechanisms and Applications)

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