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The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone

100%

Eryilmaz S., Gül M., Kozak Z., İnkaya E.

Acta Physica Polonica A

2017

vol. 132

issue 3

738-741

A new isophorone derivative, (E)-3-(2-chlorostyryl)-5,5-dimethylcyclohex-2-enone, was synthesized by aldol reactions and characterized by single crystal diffraction method to determine the molecular structure. The computational analysis based on density functional theory with Becke's three-parameter hybrid functional was carried out using Lee, Yang and Parr correlation functional (B3LYP)/6-311++G(d,p), to investigate the structural parameters, the values of dipole moment, the total polarizability, the first-order hyperpolarizability for the non-linear optical behaviour and the thermodynamic parameters at different temperatures of the compound.

A first-principles study of Ï€-conjugated thiol phenothiazine derivatives adsorbed on Au(111) surface

61%

Morari C., Bogdan D., Turcu I.

Open Physics

2009

vol. 7

issue 2

332-339

We present an extensive theoretical study of a series of phenothiazine derivatives adsorbed on Au(111). A series of experimentally accessible quantities are calculated (ultra-violet photoemission spectra, scanning tunneling microscopy images). All simulations were performed by using DFT techniques and LCAO expansion of the molecular orbitals. The microscopic picture established in this work provides a deeper understanding of the interfacial processes that govern the working principle of single-molecule electronics and organic electronic devices.

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1 Acta Physica Polonica A

1 Open Physics

1 2017

1 2009

1 Bogdan D.

1 Eryilmaz S.

1 Gül M.

1 Kozak Z.

1 Morari C.

1 Turcu I.

1 İnkaya E.

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The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone

A first-principles study of Ï€-conjugated thiol phenothiazine derivatives adsorbed on Au(111) surface