Spectroscopic and theoretical studies of 2-acetylbenzo[b]selenophen-3(2H)-one

Khaled Bahgat, Mohamed Elsherbini

Research output: Contribution to journalArticle

Abstract

In the present study, the FT-IR spectrum of 2-acetylbenzo[b]selenophen-3(2H)-one (2ACSeP, C10H8O2Se) has been recorded in the range of 4000–400 cm−1. The molecular structure of 2ACSeP in the ground state has been investigated by the density functional method (B3PW91) with 6-31G(d,p), 6-311G(d,p), 6-311G(2df,p) and 6-311G(3df,3pd) basis sets. From the potential energy surface calculation, there are two conformers, s-cis and s-trans for this molecule. The computational results diagnose the most stable conformer of 2ACSeP as the s-trans form. Making use of the recorded data, the complete vibrational assignments are made and analysis of the observed fundamental bands of molecule is carried out. The complete assignments are performed on the basis of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by the time dependent DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results.

Original languageEnglish
Pages (from-to)37-49
Number of pages13
JournalJournal of Molecular Structure
Volume1136
Early online date19 Jan 2017
DOIs
Publication statusPublished - 15 May 2017
Externally publishedYes

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Molecules
Potential energy surfaces
Excitation energy
Energy absorption
Chemical shift
Molecular orbitals
Discrete Fourier transforms
Electronic properties
Ground state
Molecular structure
Gages
Nuclear magnetic resonance
Wavelength

Cite this

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title = "Spectroscopic and theoretical studies of 2-acetylbenzo[b]selenophen-3(2H)-one",
abstract = "In the present study, the FT-IR spectrum of 2-acetylbenzo[b]selenophen-3(2H)-one (2ACSeP, C10H8O2Se) has been recorded in the range of 4000–400 cm−1. The molecular structure of 2ACSeP in the ground state has been investigated by the density functional method (B3PW91) with 6-31G(d,p), 6-311G(d,p), 6-311G(2df,p) and 6-311G(3df,3pd) basis sets. From the potential energy surface calculation, there are two conformers, s-cis and s-trans for this molecule. The computational results diagnose the most stable conformer of 2ACSeP as the s-trans form. Making use of the recorded data, the complete vibrational assignments are made and analysis of the observed fundamental bands of molecule is carried out. The complete assignments are performed on the basis of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by the time dependent DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results.",
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author = "Khaled Bahgat and Mohamed Elsherbini",
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Spectroscopic and theoretical studies of 2-acetylbenzo[b]selenophen-3(2H)-one. / Bahgat, Khaled; Elsherbini, Mohamed.

In: Journal of Molecular Structure, Vol. 1136, 15.05.2017, p. 37-49.

Research output: Contribution to journalArticle

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T1 - Spectroscopic and theoretical studies of 2-acetylbenzo[b]selenophen-3(2H)-one

AU - Bahgat, Khaled

AU - Elsherbini, Mohamed

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N2 - In the present study, the FT-IR spectrum of 2-acetylbenzo[b]selenophen-3(2H)-one (2ACSeP, C10H8O2Se) has been recorded in the range of 4000–400 cm−1. The molecular structure of 2ACSeP in the ground state has been investigated by the density functional method (B3PW91) with 6-31G(d,p), 6-311G(d,p), 6-311G(2df,p) and 6-311G(3df,3pd) basis sets. From the potential energy surface calculation, there are two conformers, s-cis and s-trans for this molecule. The computational results diagnose the most stable conformer of 2ACSeP as the s-trans form. Making use of the recorded data, the complete vibrational assignments are made and analysis of the observed fundamental bands of molecule is carried out. The complete assignments are performed on the basis of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by the time dependent DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results.

AB - In the present study, the FT-IR spectrum of 2-acetylbenzo[b]selenophen-3(2H)-one (2ACSeP, C10H8O2Se) has been recorded in the range of 4000–400 cm−1. The molecular structure of 2ACSeP in the ground state has been investigated by the density functional method (B3PW91) with 6-31G(d,p), 6-311G(d,p), 6-311G(2df,p) and 6-311G(3df,3pd) basis sets. From the potential energy surface calculation, there are two conformers, s-cis and s-trans for this molecule. The computational results diagnose the most stable conformer of 2ACSeP as the s-trans form. Making use of the recorded data, the complete vibrational assignments are made and analysis of the observed fundamental bands of molecule is carried out. The complete assignments are performed on the basis of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by the time dependent DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results.

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