Experimental and theoretical comparison of the vibrational and NMR spectra of novel 6-6’-(1E-1’E)-(Propane-1,3Diylbis (Azanylyidene)) Bis (Phenylmethylylidene)) Bis (3-Octyloxy) Phenol): NBO and Molecular Docking Studies

Gümüş, Sedat; Güner, Huriye; MERAL, SEHER; Ağar, Ayşen Alaman

doi:10.1016/j.molstruc.2023.136949

Experimental and theoretical comparison of the vibrational and NMR spectra of novel 6-6’-(1E-1’E)-(Propane-1,3Diylbis (Azanylyidene)) Bis (Phenylmethylylidene)) Bis (3-Octyloxy) Phenol): NBO and Molecular Docking Studies

Yazarlar (4)

Prof. Dr. Sedat Gümüş Ondokuz Mayis Üniversitesi, Türkiye

Huriye Güner
Ondokuz Mayis Üniversitesi, Türkiye

Dr. Öğr. Üyesi Seher MERAL Sinop Üniversitesi, Türkiye

Prof. Dr. Ayşen Alaman Ağar Ondokuz Mayıs Üniversitesi, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Molecular Structure (Q2)
Dergi ISSN	0022-2860 Dergi Bilgileri (2023)
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	Türkçe	Basım Tarihi	11-2023
Kabul Tarihi	–	Yayınlanma Tarihi	01-03-2024
Cilt / Sayı / Sayfa	1299 / 1 / –	DOI	10.1016/j.molstruc.2023.136949
Makale Linki	http://dx.doi.org/10.1016/j.molstruc.2023.136949
UAK Araştırma Alanları	Fiziksel Kimya

Özet

The characterization study of the synthesized novel compound 6-6’-(1E-1’E)-(Propane-1,3Diylbis(Azanylyidene))Bis(Phenylmethylylidene))Bis(3-Octyloxy)Phenol) (C45H58N2O4) was done by FT-IR, Raman and NMR spectra. Vibrational analysis was realized with normal coordinate treatment, and vibrational modes were assigned in the mid-IR region. The ¹³C and ¹H -NMR spectra of the title compound were measured in DMSO and chloroform, and the corresponding chemical shifts were calculated in the different basis sets (6-31++G(d,p), 6-311G(2d,p), 6-311++G(2d,p), TZVPP) of DFT-B3LYP with continuum models. The vibrational and NMR spectroscopies show that the existence of the intramolecular resonance-assisted hydrogen bonds(O-H…N) results in the redshift of OH vibrational modes and its high proton chemical shifts (ca. 16 ppm), as confirmed by X-ray crystal structure and NRT studies.¹³C NMR chemical shifts of the Schiff base bond are determined as ca. 174 ppm. The calculations indicate that both the intramolecular hydrogen bond strength and the OH-proton chemical shift increase with increasing solvent polarity. The molecular docking studies reveal that the title ligand has the potency of inhibition against the VIM-2 and NDM-1 active sites of metallo-β-lactamase receptor.

Anahtar Kelimeler

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Scopus	5

Experimental and theoretical comparison of the vibrational and NMR spectra of novel 6-6’-(1E-1’E)-(Propane-1,3Diylbis (Azanylyidene)) Bis (Phenylmethylylidene)) Bis (3-Octyloxy) Phenol): NBO and Molecular Docking Studies

Dergi Adı	Journal of Molecular Structure
Kısa Adı	J MOL STRUCT
Yayıncı	ELSEVIER
Açık Erişim	Hayır
ISSN	0022-2860
E-ISSN	1872-8014
Wos Quartile	Q2
Scopus Quartile	Q2
Tarandığı Indeksler	SCIE , Scopus
WoS Kategoriler	CHEMISTRY, PHYSICAL
Scopus Kategoriler	ANALYTICAL CHEMISTRY \| INORGANIC CHEMISTRY \| ORGANIC CHEMISTRY \| SPECTROSCOPY