XRD, FT–IR and UV characterization, hirshfeld surface analysis and local-global chemical descriptor studies of (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2)

KELEŞOĞLU, ZEYNEP; ALBAYRAK KAŞTAŞ, ÇİĞDEM; Büyükgüngör, Orhan

doi:10.1016/j.molstruc.2018.04.030

XRD, FT–IR and UV characterization, hirshfeld surface analysis and local-global chemical descriptor studies of (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2)

Yazarlar (3)

Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye

Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye

Orhan Büyükgüngör
Ondokuz Mayıs Üniversitesi, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Molecular Structure (Q3)
Dergi ISSN	0022-2860 Dergi Bilgileri (2018)
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce	Basım Tarihi	08-2018
Kabul Tarihi	–	Yayınlanma Tarihi	01-08-2018
Cilt / Sayı / Sayfa	1166 / 1 / 131–146	DOI	10.1016/j.molstruc.2018.04.030
Makale Linki	http://dx.doi.org/10.1016/j.molstruc.2018.04.030
UAK Araştırma Alanları	Yoğun Madde Fiziği

Özet

A series of novel (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2) were synthesized and characterized by X-ray diffraction method, FT–IR and UV–Vis techniques. The experimental FI-IR and UV–Vis spectra showed that 1 and 2 were formed single crystal and displayed enol-imine form. Hirshfeld surface analysis was carried out for title molecules, which reveals the nature of intermolecular contacts, the fingerprint plots and molecular surface contours (dnorm, di and de). The optimized molecular geometry (bond length, bond angle, torsion angle) and all other theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31G (d,p) basis set. The optimized geometry results, which were well represented by the X-ray data, show that DFT/B3LYP 6-31G (d,p) was a suitable level of theory. After a successful optimization, frontier molecular orbitals, chemical activity, non-linear optical properties (NLO), natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP), fukui function analysis, Mulliken population method (MPA) and natural population analysis (NPA), which cannot be obtained experimentally, were calculated and investigated.

Anahtar Kelimeler

Computational method | FT–IR | Hirshfeld surfaces | UV–Vis | X-ray diffraction method

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	15
Scopus	14

XRD, FT–IR and UV characterization, hirshfeld surface analysis and local-global chemical descriptor studies of (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2)

Dergi Adı	JOURNAL OF MOLECULAR STRUCTURE
Kısa Adı	J MOL STRUCT
Yayıncı	ELSEVIER SCIENCE BV
Açık Erişim	Hayır
ISSN	0022-2860
E-ISSN	1872-8014
Wos Quartile	Q3
Scopus Quartile	Q3
Tarandığı Indeksler	SCIE , Scopus
WoS Kategoriler	CHEMISTRY, PHYSICAL
Scopus Kategoriler	ANALYTICAL CHEMISTRY \| INORGANIC CHEMISTRY \| ORGANIC CHEMISTRY \| SPECTROSCOPY

XRD, FT–IR and UV characterization, hirshfeld surface analysis and local-global chemical descriptor studies of (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2)

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