Structural and electronic properties of dipropyl sulfide: A theoretical investigation

Date

2006-08-01

Author

Calisir, Emine Deniz
Erkoç, Şakir

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

175
views

0
downloads

The structural, vibrational, electronic and QSAR properties of the dipropyl sulfide (DPS) molecule in gas phase have been investigated theoretically by performing semi-empirical molecular orbital (AM1 and PM3), ab initio (RHF) and density functional theory calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. It has been found that DPS molecule kinetically may not be stable however it is thermodynamically stable.

Subject Keywords

Mathematical Physics, Computational Theory and Mathematics, General Physics and Astronomy, Statistical and Nonlinear Physics, Computer Science Applications

URI

https://hdl.handle.net/11511/57013

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS C

DOI

https://doi.org/10.1142/s0129183106009588

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Structural and electronic properties of (CnLi)(+) cluster ions Yazgan, E; Erkoc, A (World Scientific Pub Co Pte Lt, 2005-02-01) The structural and electronic properties of (CnLi)(+) cluster ions with n = 1-6 and n = 20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.
Structural and electronic properties of the DPPC molecule Erkoç, Şakir; Korkmaz, Filiz (World Scientific Pub Co Pte Lt, 2006-07-01) The structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.
Structural and electronic properties of AlP doped Huckel type cyclacene with four benzenoid rings Erkoc, S; Malcıoğlu, Osman Barış (World Scientific Pub Co Pte Lt, 2003-11-01) Cyclacene of the Huckel type having four benzenoid rings have been subjected to centric perturbations along both peripheral circuits such that Al and P atoms are alternatingly located. The present structure of perturbed cyclacene let two types of isomeric compounds to arise such that in one case the peri-positions and fusion-points occupied by Al and P atoms, respectively and in the other case reversal of occupation of locations occur. For these structures, AM1-RHF type semi-empirical calculations have been...
Structural and electronic properties of c-BN(110) surface and surface point defects Kökten, Hatice (World Scientific Pub Co Pte Lt, 2006-06-01) The surface structure, surface energy, and surface vacancy formation energy for B and N vacancy of the cubic boron nitride (c-BN)(110) surface have been investigated by performing Hartree-Fock and DFT calculations. Results are compared with available literature values. The vacancy formation energies [unrelaxed (E-f(o)) and relaxed (E-f)] axe reported for the first time for c-BN(110).
Structural features and energetics of ZnkCdl microclusters Amirouche, Lynda; Erkoç, Şakir (World Scientific Pub Co Pte Lt, 2003-09-01) An empirical many-body potential energy function has been developed to investigate the structural features and energetics of ZnkCdl (k + 1 = 3, 4) microclusters. The most stable structures were found to be triangular for the three-atom clusters and tetrahedral for the four-atom clusters. The present results are in good agreement with available literature values.

Citation Formats

E. D. Calisir and Ş. Erkoç, “Structural and electronic properties of dipropyl sulfide: A theoretical investigation,” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 1179–1190, 2006, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57013.