Vibrational assignments spectroscopic investigation FT IR and FT Raman NBO MEP HOMO LUMO analysis and intermolecular hydrogen bonding interactions of 7 fluoroisatin 7 bromoisatin and 1 methylisatin A comparative study

Polat, Turgay; Bulut, Fatih; Arican, Ilknur; KANDEMİRLİ, Fatma; Yildirim, Gürcan

doi:10.1016/j.molstruc.2015.08.033

Vibrational assignments spectroscopic investigation FT IR and FT Raman NBO MEP HOMO LUMO analysis and intermolecular hydrogen bonding interactions of 7 fluoroisatin 7 bromoisatin and 1 methylisatin A comparative study

Yazarlar (5)

Turgay Polat Kastamonu Üniversitesi, Türkiye

Fatih Bulut Kastamonu Üniversitesi, Türkiye

Ilknur Arican Kastamonu Üniversitesi, Türkiye

Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye

Prof. Dr. Gürcan Yildirim Bolu Abant İzzet Baysal Üniversitesi, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Molecular Structure
Dergi ISSN	0022-2860 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce	Basım Tarihi	12-2015
Cilt / Sayı / Sayfa	1101 / 1 / 189–211	DOI	10.1016/j.molstruc.2015.08.033
Makale Linki	http://linkinghub.elsevier.com/retrieve/pii/S0022286015302210

Özet

In this comprehensive study, theoretical and experimental studies were carried out on 7-fluoroisatin, 7-bromoisatin and 1-methylisatin using FT-Raman and FT-IR spectra. The optimized geometrical parameters and theoretical vibrational frequencies were calculated by means of density functional theory (DFT/B3LYP) with 6-311++G(d,p) basis set based on scaled quantum mechanical (SQM) method for the first time. The relative abundances of the possible tautomers or conformers found were calculated with respect to the Boltzmann distribution. Moreover, the harmonic vibrational frequencies including IR and Raman intensities, thermodynamic and electronic parameters were computed in detail. The effects of substituents -F, -Br and -CH3 on the crucial characteristics pertaining to the title compound of isatin were investigated, and the obtained data were compared with each other. Natural bond orbital (NBO) analysis was applied to study the stability arising from charge delocalization along with the compound. The chemical reactivity parameters (chemical hardness and softness, electronegativity, chemical potential and electrophilicity index) were discussed clearly. The HOMO and LUMO energies determined showed that the serious charge transfer occurs in the title molecules studied. Furthermore, the size, shape, charge density distributions and chemical reactivity sites belonging to the molecules were obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Additionally, the hydrogen-bonded complexes were simulated to describe the roles of intermolecular hydrogen bonding on the molecular structures and vibrational frequencies.

Anahtar Kelimeler

Science Direct

Atıf Sayıları
Scopus	6

Vibrational assignments spectroscopic investigation FT IR and FT Raman NBO MEP HOMO LUMO analysis and intermolecular hydrogen bonding interactions of 7 fluoroisatin 7 bromoisatin and 1 methylisatin A comparative study

Dergi Adı	Journal of Molecular Structure
Yayıncı	Elsevier B.V.
Açık Erişim	Hayır
ISSN	0022-2860
E-ISSN	1872-8014
CiteScore	8,0
SJR	0,628
SNIP	0,999

Vibrational assignments spectroscopic investigation FT IR and FT Raman NBO MEP HOMO LUMO analysis and intermolecular hydrogen bonding interactions of 7 fluoroisatin 7 bromoisatin and 1 methylisatin A comparative study

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