Structural and Spectroscopic Characterization of 1-(5-Bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one: An Analysis of Electronic and NLO Properties

• Authors: Ö. Tamer , D. Avcı , Y. Atalay
• Languages of publication: EN

Abstracts

EN

The molecular structure of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one with C_{13}H_8BrNO_3S empirical formula was simulated using B3LYP and CAM-B3LYP levels of density functional theory. After BTNP was optimized on the ground state, its characterization was enhanced via IR, NMR and UV-vis spectroscopies. Conformational analysis was performed based on B3LYP level so as to find the stable conformers of BTNP. Electronic transitions were calculated, and the important contributions from the molecular orbitals to the electronic transitions were investigated. HOMO and LUMO energies were calculated, and obtained energies displayed that charge transfer occurs in BTNP. It was displayed that BTNP is an efficient NLO material due to the coplanar of phenyl-nitro group and carbonyl group. NBO analysis also proved that charge transfer, conjugative interactions and intramolecular hydrogen bonding interactions occur through BTNP.

Keywords

EN

31.15.E-; 33.20.Ea; 33.20.Lg; 42.65.-k; 67.80.Jd

Discipline

• 33.20.Lg: Ultraviolet spectra
• 31.15.E-: Density-functional theory
• 33.20.Ea: Infrared spectra
• 42.65.-k: Nonlinear optics

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 3
• Pages: 679-688

Dates

published

2014-08

received

2013-07-22

(unknown)

2014-03-09

Contributors

author

Ö. Tamer

• Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya, Turkey

author

D. Avcı

• Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya, Turkey

author

Y. Atalay

• Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya, Turkey

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Identifiers

DOI

10.12693/APhysPolA.126.679