STRUCTURAL STABILITY AND ENERGETICS OF THE PHOSPHORUS MICROCLUSTERS P-2 TO P-10 - AN MNDO CALCULATION

Date

1992-05-25

Author

YILMAZ, H

Metadata

Show full item record

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

Item Usage Stats

188
views

0
downloads

The geometries of the low-lying isomers of phosphorus P2 to P10 were calculated using the semiempirical modified neglect of diatomic overlap method. It was found that, in those cases (P2 and P4) where spectroscopic data are available, the bond strengths are overestimated. The binding energies were found to be underestimated in those cases (P2, P3 and P4) where thermodynamically derived values for the gas phase are available. A roof-shaped tetramer is a prominent structural unit in low-lying states of P5, P6, P7 and P8; in the low-lying states of P6, P7, P8, P9 and P10, another prominent structural unit is some kind of roof-shaped pentamer. The geometrical shapes of P6 (C2v, with a P4 roof), P8 (O(h)) and P8 (C2v, wedge) show striking similarities to the corresponding valence-isoelectronic hydrocarbons benzvalene (CH)6, cubane (CH)8 and cuneane (CH)8 respectively.

Subject Keywords

Potential-Energy Surfaces, Cubic P8, P4, Clusters, Hexaphosphabenzene, P2, Molecules, N4

URI

https://hdl.handle.net/11511/63542

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/0166-1280(92)85046-n

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

STRUCTURAL STABILITY AND ENERGETICS OF SI4 ISOMERS - TOTAL ELECTRONIC-ENERGY CALCULATION Katırcıoğlu, Şenay (Elsevier BV, 1991-09-20) The structural stability and energetics of Si4 isomers have been investigated by using an empirical tight-binding (ETB) method. It has been found that the most stable Si4 microcluster is an exact tetrahedron with T(d) symmetry.
Electrosynthesis of polyfuran in acetonitrile-boron trifluoride-ethyl ether mixture and its device application Tirkeş, Süha; Önal, Ahmet Muhtar (Wiley, 2007-01-15) Electrochemical polymerization of furan was achieved in acetonitrile/boron trifluoride/ethyl ether (CH3 CN/BF3/EE) mixture in the presence of tetrabutylammonium tetrafluoroborate via constant potential electrolysis at 1.4 V versus Ag/AgCl. Electrochemical behavior of furan was investigated in the same solvent mixture of varying ratios, utilizing cyclic voltammetry. Free-standing polyfuran (PFu) films were obtained in CH3CN/BF3/EE mixture (2/4/4; v/v/v) and characterized using FTIR spectroscopic technique. S...
Ionic conductivity of microporous titanosilicate ETS-10 and ion-exchanged Mn+-ETS-10 (where, Mn+ = Li+, Na+, Mg2+, Zn2+, Ca2+) thin films prepared by secondary growth method Galioglu, Sezin; Çam, İbrahim; Akata Kurç, Burcu (2017-09-15) Impedance spectroscopy was used to investigate the long-range ionic conductivity of the microporous, titanosilicate (Na,K)-ETS-10 and ion-exchanged Mn+-ETS-10 (where, Mn+ = Li+, Na+, Mg2+, Zn2+, Ca2+) thin films prepared by secondary growth method. To figure out the effect of grain boundary on ionic conduction, as-synthesized (Na,K)-ETS-10 films possessing different thicknesses of columnar grain structure (i.e., films prepared via 4h-, 6h-, 8h-, and 10h-growth) were tested. The conductivities of the films w...
LIQUID-LIQUID EQUILIBRIA OF TERNARY-SYSTEMS OF WATER PLUS ACETONE AND C-5-ALCOHOL AND C-8-ALCOHOL AT 298-K, 303-K AND 308-K TIRYAKI, A; GURUZ, G; ORBEY, H (1994-03-15) Ternary liquid-liquid phase equilibria (LLE) of water and acetone with 1-octanol, 2-octanol, 1-pentanol and isopentanol (3-methyl-1-butanol) at 298, 303 and 308 K are presented. With the exception of water + acetone + 1-octanol at 303 K, these systems have not been previously investigated at these temperatures. The data are successfully correlated using the NRTL model. The UNIFAC predictive model was also tested with the various group parameter databases.
Electrochemical Behavior of Hydrazine Borane in Methanol Solution Ozhava, Derya; Önal, Ahmet Muhtar; Özkar, Saim (The Electrochemical Society, 2014-01-01) Electrochemical behavior of hydrazine borane (HB) was investigated on gold electrode in 0.5 M LiClO4 solution in methanol using cyclic voltammetry, electrochemical impedance spectroscopy (EIS) and chronoamperometry. Two irreversible peaks at 164 and 530 mV are attributed to direct electro-oxidation of HB on gold electrode in methanol. Both EIS results and CV data at different scan rates indicate a diffusion controlled electron transfer reaction. Furthermore, the Tafel slope (b = 0.191 V) and charge transfer...

Citation Formats

H. YILMAZ, “STRUCTURAL STABILITY AND ENERGETICS OF THE PHOSPHORUS MICROCLUSTERS P-2 TO P-10 - AN MNDO CALCULATION,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 285–304, 1992, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/63542.