Multimers of 1-Propanol and their Heteromolecular Hydrogen Bonds with Ethyl Acetate: Fourier Transform Infrared Spectral Studies

Fourier transform infrared spectral studies have been carried out on pure 1-propanol (PrOH), pure ethyl acetate (AcOEt), and 1:1 (ethyl acetate: 1-propanol), 1:2, 1:3, 2:1 and 3:1 binary solutions at room temperature. The broad hydroxyl stretching band of pure PrOH has been deconvoluted into six Gau...

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Published in:	Journal of solution chemistry Vol. 52; no. 12; pp. 1396 - 1414
Main Authors:	Sahana, R., Mounica, P., Ramya, K., Arivazhagan, G.
Format:	Journal Article
Language:	English
Published:	New York Springer US 01-12-2023 Springer Nature B.V
Subjects:	Band theory Carbonyls Chemistry Chemistry and Materials Science Condensed Matter Physics Density functional theory Dimers Ethyl acetate Fourier transforms Frequency shift Geochemistry Hydrogen bonds Industrial Chemistry/Chemical Engineering Infrared radiation Inorganic Chemistry Monomers Oceanography Physical Chemistry Room temperature Stretching Trimers 1-Propanol Ethyl acetate Hydrogen bond
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Abstract	Fourier transform infrared spectral studies have been carried out on pure 1-propanol (PrOH), pure ethyl acetate (AcOEt), and 1:1 (ethyl acetate: 1-propanol), 1:2, 1:3, 2:1 and 3:1 binary solutions at room temperature. The broad hydroxyl stretching band of pure PrOH has been deconvoluted into six Gaussian profiles which have been assigned to the O–H stretching bands of monomer, open dimer (free and bonded O–H), closed trimer, closed tetramer and closed pentamer units with the aid of density functional theory frequency calculations. The carbonyl stretching bands of monomer and closed dimer of ethyl acetate have also been discussed. The classical and non-classical H-bond interactions of n -mers of 1-propanol with ethyl acetate monomer and dimer in the solutions have been investigated using the frequency shift of the hydrogen bond donor and acceptor bond stretching bands of PrOH and AcOEt. The concentration of PrOH/AcOEt-dependent PrOH n -mer-AcOEt complexation order has been analysed.
AbstractList	Fourier transform infrared spectral studies have been carried out on pure 1-propanol (PrOH), pure ethyl acetate (AcOEt), and 1:1 (ethyl acetate: 1-propanol), 1:2, 1:3, 2:1 and 3:1 binary solutions at room temperature. The broad hydroxyl stretching band of pure PrOH has been deconvoluted into six Gaussian profiles which have been assigned to the O–H stretching bands of monomer, open dimer (free and bonded O–H), closed trimer, closed tetramer and closed pentamer units with the aid of density functional theory frequency calculations. The carbonyl stretching bands of monomer and closed dimer of ethyl acetate have also been discussed. The classical and non-classical H-bond interactions of n-mers of 1-propanol with ethyl acetate monomer and dimer in the solutions have been investigated using the frequency shift of the hydrogen bond donor and acceptor bond stretching bands of PrOH and AcOEt. The concentration of PrOH/AcOEt-dependent PrOH n-mer-AcOEt complexation order has been analysed. Fourier transform infrared spectral studies have been carried out on pure 1-propanol (PrOH), pure ethyl acetate (AcOEt), and 1:1 (ethyl acetate: 1-propanol), 1:2, 1:3, 2:1 and 3:1 binary solutions at room temperature. The broad hydroxyl stretching band of pure PrOH has been deconvoluted into six Gaussian profiles which have been assigned to the O–H stretching bands of monomer, open dimer (free and bonded O–H), closed trimer, closed tetramer and closed pentamer units with the aid of density functional theory frequency calculations. The carbonyl stretching bands of monomer and closed dimer of ethyl acetate have also been discussed. The classical and non-classical H-bond interactions of n -mers of 1-propanol with ethyl acetate monomer and dimer in the solutions have been investigated using the frequency shift of the hydrogen bond donor and acceptor bond stretching bands of PrOH and AcOEt. The concentration of PrOH/AcOEt-dependent PrOH n -mer-AcOEt complexation order has been analysed.
Author	Arivazhagan, G. Mounica, P. Sahana, R. Ramya, K.
Author_xml	– sequence: 1 givenname: R. surname: Sahana fullname: Sahana, R. organization: Department of Physics, Thiagarajar College (Affiliated to Madurai Kamaraj University) – sequence: 2 givenname: P. surname: Mounica fullname: Mounica, P. organization: Department of Physics, Thiagarajar College (Affiliated to Madurai Kamaraj University) – sequence: 3 givenname: K. surname: Ramya fullname: Ramya, K. organization: Department of Physics, Thiagarajar College (Affiliated to Madurai Kamaraj University) – sequence: 4 givenname: G. surname: Arivazhagan fullname: Arivazhagan, G. email: arivuganesh@gmail.com organization: Department of Physics, Thiagarajar College (Affiliated to Madurai Kamaraj University)
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Snippet	Fourier transform infrared spectral studies have been carried out on pure 1-propanol (PrOH), pure ethyl acetate (AcOEt), and 1:1 (ethyl acetate: 1-propanol),...
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SubjectTerms	Band theory Carbonyls Chemistry Chemistry and Materials Science Condensed Matter Physics Density functional theory Dimers Ethyl acetate Fourier transforms Frequency shift Geochemistry Hydrogen bonds Industrial Chemistry/Chemical Engineering Infrared radiation Inorganic Chemistry Monomers Oceanography Physical Chemistry Room temperature Stretching Trimers
Title	Multimers of 1-Propanol and their Heteromolecular Hydrogen Bonds with Ethyl Acetate: Fourier Transform Infrared Spectral Studies
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