Molecular structure, vibration properties and quantum chemical calculations of 4-(chloromethyl)-7-methoxycoumarin and 4-(chloromethyl)-7-methyl-coumarin

Content Provider	Semantic Scholar
Author	Akman, Feride Saraç, Kamuran
Copyright Year	2016
Abstract	Objective: This study presents the quantum chemical calculations of 4-(Chloromethy)-7-methoxycoumarin (1) and 4-(Chloromethy)-7-methylcoumarin (2). Material and Methods: The solid phase FT-IR spectra of compounds 1 and 2 have been recorded in the region 4000–500 cm -1 . The molecular geometry, vibrational frequency of compounds 1 and 2 in the ground state have been calculated by utilizing the density functional method (DFT/B3LYP) with the 6-311G+ (d, p) basis set. The calculated vibrational frequencies are compared with experimental obtained by FT-IR spectra. On the other hand, frontier molecular orbitals (FMOs) and molecular electrostatic potentials (MEP) of compounds 1 and 2 were calculated at the B3LYP/6-311G+ (d, p) level of theory. Results: With the aid of the theoretical calculations, the vibrational frequencies are precisely assigned to their molecular structure. Conclusion: The theoretical and experimental results support each other.
Starting Page	48
Ending Page	55
Page Count	8
File Format	PDF HTM / HTML
DOI	10.20863/nsd.78025
Alternate Webpage(s)	http://dergipark.gov.tr/download/article-file/226577
Alternate Webpage(s)	https://doi.org/10.20863/nsd.78025
Volume Number	2
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article